tert-butyl 4-(3-methoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[3-[(3-methoxy-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate

C36H52N8O10 — CID 175991713

IUPACtert-butyl 4-(3-methoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[3-[(3-methoxy-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESC=C(NC(=O)c1ccn(C2CCN(C(=O)OC(C)(C)C)CC2)n1)C(=O)NC(=C)C(=O)OC.COC(=O)c1ccn(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C21H29N5O6.C15H23N3O4/c1-13(17(27)23-14(2)19(29)31-6)22-18(28)16-9-12-26(24-16)15-7-10-25(11-8-15)20(30)32-21(3,4)5;1-15(2,3)22-14(20)17-8-5-11(6-9-17)18-10-7-12(16-18)13(19)21-4/h9,12,15H,1-2,7-8,10-11H2,3-6H3,(H,22,28)(H,23,27);7,10-11H,5-6,8-9H2,1-4H3
InChIKeyNHJWSKCCJOGJKR-UHFFFAOYSA-N
MW756.86 g/mol
LogP3.74
Rot. Bonds8

About tert-butyl 4-(3-methoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[3-[(3-methoxy-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-(3-methoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[3-[(3-methoxy-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 175991713) has the molecular formula C36H52N8O10 and a molecular weight of 756.86 g/mol. Its IUPAC name is tert-butyl 4-(3-methoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[3-[(3-methoxy-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-methoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[3-[(3-methoxy-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID175991713
Molecular FormulaC36H52N8O10
Molecular Weight756.86 g/mol
Exact Mass756.38
IUPAC Nametert-butyl 4-(3-methoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[3-[(3-methoxy-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESC=C(NC(=O)c1ccn(C2CCN(C(=O)OC(C)(C)C)CC2)n1)C(=O)NC(=C)C(=O)OC.COC(=O)c1ccn(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C21H29N5O6.C15H23N3O4/c1-13(17(27)23-14(2)19(29)31-6)22-18(28)16-9-12-26(24-16)15-7-10-25(11-8-15)20(30)32-21(3,4)5;1-15(2,3)22-14(20)17-8-5-11(6-9-17)18-10-7-12(16-18)13(19)21-4/h9,12,15H,1-2,7-8,10-11H2,3-6H3,(H,22,28)(H,23,27);7,10-11H,5-6,8-9H2,1-4H3
InChIKeyNHJWSKCCJOGJKR-UHFFFAOYSA-N
XLogP3.74
TPSA205.52 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.86
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 67460578
methyl 3-[[3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-methoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[3-[(3-methoxy-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-methoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[3-[(3-methoxy-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 175991713) is tert-butyl 4-(3-methoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[3-[(3-methoxy-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-methoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[3-[(3-methoxy-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-methoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[3-[(3-methoxy-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate is C=C(NC(=O)c1ccn(C2CCN(C(=O)OC(C)(C)C)CC2)n1)C(=O)NC(=C)C(=O)OC.COC(=O)c1ccn(C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-(3-methoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[3-[(3-methoxy-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is NHJWSKCCJOGJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O6.C15H23N3O4/c1-13(17(27)23-14(2)19(29)31-6)22-18(28)16-9-12-26(24-16)15-7-10-25(11-8-15)20(30)32-21(3,4)5;1-15(2,3)22-14(20)17-8-5-11(6-9-17)18-10-7-12(16-18)13(19)21-4/h9,12,15H,1-2,7-8,10-11H2,3-6H3,(H,22,28)(H,23,27);7,10-11H,5-6,8-9H2,1-4H3.
What are the key properties of tert-butyl 4-(3-methoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[3-[(3-methoxy-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-(3-methoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[3-[(3-methoxy-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 756.86 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[3-[(3-methoxy-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175991713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).