(2S)-azetidine-2-carboxylic acid;tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate;(2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid;(2S)-1-[[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid

C64H88N6O11 — CID 157461600

About (2S)-azetidine-2-carboxylic acid;tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate;(2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid;(2S)-1-[[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid

(2S)-azetidine-2-carboxylic acid;tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate;(2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid;(2S)-1-[[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid (PubChem CID 157461600) has the molecular formula C64H88N6O11 and a molecular weight of 1117.44 g/mol. Its IUPAC name is (2S)-azetidine-2-carboxylic acid;tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate;(2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid;(2S)-1-[[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-azetidine-2-carboxylic acid;tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate;(2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid;(2S)-1-[[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid
• PubChem CID: 157461600
• Molecular Formula: C64H88N6O11
• Molecular Weight: 1117.44 g/mol
• Exact Mass: 1116.65
• IUPAC Name: (2S)-azetidine-2-carboxylic acid;tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate;(2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid;(2S)-1-[[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N(CC1(C=O)CC1)[C@@H]1C[C@H]1c1ccccc1.CC(C)(C)OC(=O)N(CC1(CN2CC[C@H]2C(=O)O)CC1)C1C[C@H]1c1ccccc1.O=C(O)[C@@H]1CCN1.O=C(O)[C@@H]1CCN1CC1(CN[C@@H]2C[C@H]2c2ccccc2)CC1
• InChI: InChI=1S/C23H32N2O4.C19H25NO3.C18H24N2O2.C4H7NO2/c1-22(2,3)29-21(28)25(19-13-17(19)16-7-5-4-6-8-16)15-23(10-11-23)14-24-12-9-18(24)20(26)27;1-18(2,3)23-17(22)20(12-19(13-21)9-10-19)16-11-15(16)14-7-5-4-6-8-14;21-17(22)16-6-9-20(16)12-18(7-8-18)11-19-15-10-14(15)13-4-2-1-3-5-13;6-4(7)3-1-2-5-3/h4-8,17-19H,9-15H2,1-3H3,(H,26,27);4-8,13,15-16H,9-12H2,1-3H3;1-5,14-16,19H,6-12H2,(H,21,22);3,5H,1-2H2,(H,6,7)/t17-,18-,19?;15-,16+;14-,15+,16-;3-/m0000/s1
• InChIKey: BTZKVNXBIPSIIM-OYLKTOJBSA-N
• XLogP: 8.98
• TPSA: 218.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.44
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-azetidine-2-carboxylic acid;tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate;(2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid;(2S)-1-[[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid?

The IUPAC name of (2S)-azetidine-2-carboxylic acid;tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate;(2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid;(2S)-1-[[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid (CID 157461600) is (2S)-azetidine-2-carboxylic acid;tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate;(2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid;(2S)-1-[[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid.

What is the SMILES notation for (2S)-azetidine-2-carboxylic acid;tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate;(2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid;(2S)-1-[[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid?

The canonical SMILES for (2S)-azetidine-2-carboxylic acid;tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate;(2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid;(2S)-1-[[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid is CC(C)(C)OC(=O)N(CC1(C=O)CC1)[C@@H]1C[C@H]1c1ccccc1.CC(C)(C)OC(=O)N(CC1(CN2CC[C@H]2C(=O)O)CC1)C1C[C@H]1c1ccccc1.O=C(O)[C@@H]1CCN1.O=C(O)[C@@H]1CCN1CC1(CN[C@@H]2C[C@H]2c2ccccc2)CC1.

What is the InChIKey of (2S)-azetidine-2-carboxylic acid;tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate;(2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid;(2S)-1-[[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid?

The InChIKey is BTZKVNXBIPSIIM-OYLKTOJBSA-N. The full InChI is InChI=1S/C23H32N2O4.C19H25NO3.C18H24N2O2.C4H7NO2/c1-22(2,3)29-21(28)25(19-13-17(19)16-7-5-4-6-8-16)15-23(10-11-23)14-24-12-9-18(24)20(26)27;1-18(2,3)23-17(22)20(12-19(13-21)9-10-19)16-11-15(16)14-7-5-4-6-8-14;21-17(22)16-6-9-20(16)12-18(7-8-18)11-19-15-10-14(15)13-4-2-1-3-5-13;6-4(7)3-1-2-5-3/h4-8,17-19H,9-15H2,1-3H3,(H,26,27);4-8,13,15-16H,9-12H2,1-3H3;1-5,14-16,19H,6-12H2,(H,21,22);3,5H,1-2H2,(H,6,7)/t17-,18-,19?;15-,16+;14-,15+,16-;3-/m0000/s1.

What are the key properties of (2S)-azetidine-2-carboxylic acid;tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate;(2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid;(2S)-1-[[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid?

(2S)-azetidine-2-carboxylic acid;tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate;(2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid;(2S)-1-[[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid has a molecular weight of 1117.44 g/mol, XLogP of 8.98, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-azetidine-2-carboxylic acid;tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate;(2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid;(2S)-1-[[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 157461600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).