tert-butyl 4-[(2-chloroacetyl)-cyclopropylamino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-[(4-methoxycarbonylcyclopenta-1,3-dien-1-yl)methyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-piperidin-4-ylacetamide;2-chloro-N-(oxan-4-yl)-N-piperidin-4-ylacetamide;methyl 4-[[(2-chloroacetyl)-piperidin-4-ylamino]methyl]cyclopenta-1,3-diene-1-carboxylate

C89H142Cl6N12O18 — CID 167695530

About tert-butyl 4-[(2-chloroacetyl)-cyclopropylamino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-[(4-methoxycarbonylcyclopenta-1,3-dien-1-yl)methyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-piperidin-4-ylacetamide;2-chloro-N-(oxan-4-yl)-N-piperidin-4-ylacetamide;methyl 4-[[(2-chloroacetyl)-piperidin-4-ylamino]methyl]cyclopenta-1,3-diene-1-carboxylate

tert-butyl 4-[(2-chloroacetyl)-cyclopropylamino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-[(4-methoxycarbonylcyclopenta-1,3-dien-1-yl)methyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-piperidin-4-ylacetamide;2-chloro-N-(oxan-4-yl)-N-piperidin-4-ylacetamide;methyl 4-[[(2-chloroacetyl)-piperidin-4-ylamino]methyl]cyclopenta-1,3-diene-1-carboxylate (PubChem CID 167695530) has the molecular formula C89H142Cl6N12O18 and a molecular weight of 1880.90 g/mol. Its IUPAC name is tert-butyl 4-[(2-chloroacetyl)-cyclopropylamino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-[(4-methoxycarbonylcyclopenta-1,3-dien-1-yl)methyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-piperidin-4-ylacetamide;2-chloro-N-(oxan-4-yl)-N-piperidin-4-ylacetamide;methyl 4-[[(2-chloroacetyl)-piperidin-4-ylamino]methyl]cyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(2-chloroacetyl)-cyclopropylamino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-[(4-methoxycarbonylcyclopenta-1,3-dien-1-yl)methyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-piperidin-4-ylacetamide;2-chloro-N-(oxan-4-yl)-N-piperidin-4-ylacetamide;methyl 4-[[(2-chloroacetyl)-piperidin-4-ylamino]methyl]cyclopenta-1,3-diene-1-carboxylate
• PubChem CID: 167695530
• Molecular Formula: C89H142Cl6N12O18
• Molecular Weight: 1880.90 g/mol
• Exact Mass: 1876.87
• IUPAC Name: tert-butyl 4-[(2-chloroacetyl)-cyclopropylamino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-[(4-methoxycarbonylcyclopenta-1,3-dien-1-yl)methyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-piperidin-4-ylacetamide;2-chloro-N-(oxan-4-yl)-N-piperidin-4-ylacetamide;methyl 4-[[(2-chloroacetyl)-piperidin-4-ylamino]methyl]cyclopenta-1,3-diene-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N(C(=O)CCl)C2CC2)CC1.CC(C)(C)OC(=O)N1CCC(N(C(=O)CCl)C2CCOCC2)CC1.COC(=O)C1=CC=C(CN(C(=O)CCl)C2CCN(C(=O)OC(C)(C)C)CC2)C1.COC(=O)C1=CC=C(CN(C(=O)CCl)C2CCNCC2)C1.O=C(CCl)N(C1CCNCC1)C1CC1.O=C(CCl)N(C1CCNCC1)C1CCOCC1
• InChI: InChI=1S/C20H29ClN2O5.C17H29ClN2O4.C15H25ClN2O3.C15H21ClN2O3.C12H21ClN2O2.C10H17ClN2O/c1-20(2,3)28-19(26)22-9-7-16(8-10-22)23(17(24)12-21)13-14-5-6-15(11-14)18(25)27-4;1-17(2,3)24-16(22)19-8-4-13(5-9-19)20(15(21)12-18)14-6-10-23-11-7-14;1-15(2,3)21-14(20)17-8-6-12(7-9-17)18(11-4-5-11)13(19)10-16;1-21-15(20)12-3-2-11(8-12)10-18(14(19)9-16)13-4-6-17-7-5-13;13-9-12(16)15(10-1-5-14-6-2-10)11-3-7-17-8-4-11;11-7-10(14)13(8-1-2-8)9-3-5-12-6-4-9/h5-6,16H,7-13H2,1-4H3;13-14H,4-12H2,1-3H3;11-12H,4-10H2,1-3H3;2-3,13,17H,4-10H2,1H3;10-11,14H,1-9H2;8-9,12H,1-7H2
• InChIKey: XPDMUCDQOULBRC-UHFFFAOYSA-N
• XLogP: 11.32
• TPSA: 317.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1880.90
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-chloroacetyl)-cyclopropylamino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-[(4-methoxycarbonylcyclopenta-1,3-dien-1-yl)methyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-piperidin-4-ylacetamide;2-chloro-N-(oxan-4-yl)-N-piperidin-4-ylacetamide;methyl 4-[[(2-chloroacetyl)-piperidin-4-ylamino]methyl]cyclopenta-1,3-diene-1-carboxylate?

The IUPAC name of tert-butyl 4-[(2-chloroacetyl)-cyclopropylamino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-[(4-methoxycarbonylcyclopenta-1,3-dien-1-yl)methyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-piperidin-4-ylacetamide;2-chloro-N-(oxan-4-yl)-N-piperidin-4-ylacetamide;methyl 4-[[(2-chloroacetyl)-piperidin-4-ylamino]methyl]cyclopenta-1,3-diene-1-carboxylate (CID 167695530) is tert-butyl 4-[(2-chloroacetyl)-cyclopropylamino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-[(4-methoxycarbonylcyclopenta-1,3-dien-1-yl)methyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-piperidin-4-ylacetamide;2-chloro-N-(oxan-4-yl)-N-piperidin-4-ylacetamide;methyl 4-[[(2-chloroacetyl)-piperidin-4-ylamino]methyl]cyclopenta-1,3-diene-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(2-chloroacetyl)-cyclopropylamino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-[(4-methoxycarbonylcyclopenta-1,3-dien-1-yl)methyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-piperidin-4-ylacetamide;2-chloro-N-(oxan-4-yl)-N-piperidin-4-ylacetamide;methyl 4-[[(2-chloroacetyl)-piperidin-4-ylamino]methyl]cyclopenta-1,3-diene-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(2-chloroacetyl)-cyclopropylamino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-[(4-methoxycarbonylcyclopenta-1,3-dien-1-yl)methyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-piperidin-4-ylacetamide;2-chloro-N-(oxan-4-yl)-N-piperidin-4-ylacetamide;methyl 4-[[(2-chloroacetyl)-piperidin-4-ylamino]methyl]cyclopenta-1,3-diene-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(C(=O)CCl)C2CC2)CC1.CC(C)(C)OC(=O)N1CCC(N(C(=O)CCl)C2CCOCC2)CC1.COC(=O)C1=CC=C(CN(C(=O)CCl)C2CCN(C(=O)OC(C)(C)C)CC2)C1.COC(=O)C1=CC=C(CN(C(=O)CCl)C2CCNCC2)C1.O=C(CCl)N(C1CCNCC1)C1CC1.O=C(CCl)N(C1CCNCC1)C1CCOCC1.

What is the InChIKey of tert-butyl 4-[(2-chloroacetyl)-cyclopropylamino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-[(4-methoxycarbonylcyclopenta-1,3-dien-1-yl)methyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-piperidin-4-ylacetamide;2-chloro-N-(oxan-4-yl)-N-piperidin-4-ylacetamide;methyl 4-[[(2-chloroacetyl)-piperidin-4-ylamino]methyl]cyclopenta-1,3-diene-1-carboxylate?

The InChIKey is XPDMUCDQOULBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O5.C17H29ClN2O4.C15H25ClN2O3.C15H21ClN2O3.C12H21ClN2O2.C10H17ClN2O/c1-20(2,3)28-19(26)22-9-7-16(8-10-22)23(17(24)12-21)13-14-5-6-15(11-14)18(25)27-4;1-17(2,3)24-16(22)19-8-4-13(5-9-19)20(15(21)12-18)14-6-10-23-11-7-14;1-15(2,3)21-14(20)17-8-6-12(7-9-17)18(11-4-5-11)13(19)10-16;1-21-15(20)12-3-2-11(8-12)10-18(14(19)9-16)13-4-6-17-7-5-13;13-9-12(16)15(10-1-5-14-6-2-10)11-3-7-17-8-4-11;11-7-10(14)13(8-1-2-8)9-3-5-12-6-4-9/h5-6,16H,7-13H2,1-4H3;13-14H,4-12H2,1-3H3;11-12H,4-10H2,1-3H3;2-3,13,17H,4-10H2,1H3;10-11,14H,1-9H2;8-9,12H,1-7H2.

What are the key properties of tert-butyl 4-[(2-chloroacetyl)-cyclopropylamino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-[(4-methoxycarbonylcyclopenta-1,3-dien-1-yl)methyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-piperidin-4-ylacetamide;2-chloro-N-(oxan-4-yl)-N-piperidin-4-ylacetamide;methyl 4-[[(2-chloroacetyl)-piperidin-4-ylamino]methyl]cyclopenta-1,3-diene-1-carboxylate?

tert-butyl 4-[(2-chloroacetyl)-cyclopropylamino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-[(4-methoxycarbonylcyclopenta-1,3-dien-1-yl)methyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-piperidin-4-ylacetamide;2-chloro-N-(oxan-4-yl)-N-piperidin-4-ylacetamide;methyl 4-[[(2-chloroacetyl)-piperidin-4-ylamino]methyl]cyclopenta-1,3-diene-1-carboxylate has a molecular weight of 1880.90 g/mol, XLogP of 11.32, 22 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2-chloroacetyl)-cyclopropylamino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-[(4-methoxycarbonylcyclopenta-1,3-dien-1-yl)methyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate;2-chloro-N-cyclopropyl-N-piperidin-4-ylacetamide;2-chloro-N-(oxan-4-yl)-N-piperidin-4-ylacetamide;methyl 4-[[(2-chloroacetyl)-piperidin-4-ylamino]methyl]cyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 167695530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).