tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-3-(3,3-dimethoxybutan-2-ylcarbamoyl)-1-(methoxymethyl)pyrazol-5-yl]piperidin-3-yl]carbamate

C29H44ClN5O6 — CID 58853978

About tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-3-(3,3-dimethoxybutan-2-ylcarbamoyl)-1-(methoxymethyl)pyrazol-5-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-3-(3,3-dimethoxybutan-2-ylcarbamoyl)-1-(methoxymethyl)pyrazol-5-yl]piperidin-3-yl]carbamate (PubChem CID 58853978) has the molecular formula C29H44ClN5O6 and a molecular weight of 594.15 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-3-(3,3-dimethoxybutan-2-ylcarbamoyl)-1-(methoxymethyl)pyrazol-5-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-3-(3,3-dimethoxybutan-2-ylcarbamoyl)-1-(methoxymethyl)pyrazol-5-yl]piperidin-3-yl]carbamate
• PubChem CID: 58853978
• Molecular Formula: C29H44ClN5O6
• Molecular Weight: 594.15 g/mol
• Exact Mass: 593.30
• IUPAC Name: tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-3-(3,3-dimethoxybutan-2-ylcarbamoyl)-1-(methoxymethyl)pyrazol-5-yl]piperidin-3-yl]carbamate
• SMILES: COCn1nc(C(=O)NC(C)C(C)(OC)OC)c(Cc2ccccc2Cl)c1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C29H44ClN5O6/c1-19(29(5,39-7)40-8)31-25(36)24-22(16-20-12-9-10-14-23(20)30)26(35(33-24)18-38-6)34-15-11-13-21(17-34)32-27(37)41-28(2,3)4/h9-10,12,14,19,21H,11,13,15-18H2,1-8H3,(H,31,36)(H,32,37)/t19?,21-/m1/s1
• InChIKey: DREAWFITWJKLEP-VGAJERRHSA-N
• XLogP: 4.35
• TPSA: 116.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.15
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-3-(3,3-dimethoxybutan-2-ylcarbamoyl)-1-(methoxymethyl)pyrazol-5-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-3-(3,3-dimethoxybutan-2-ylcarbamoyl)-1-(methoxymethyl)pyrazol-5-yl]piperidin-3-yl]carbamate (CID 58853978) is tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-3-(3,3-dimethoxybutan-2-ylcarbamoyl)-1-(methoxymethyl)pyrazol-5-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-3-(3,3-dimethoxybutan-2-ylcarbamoyl)-1-(methoxymethyl)pyrazol-5-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-3-(3,3-dimethoxybutan-2-ylcarbamoyl)-1-(methoxymethyl)pyrazol-5-yl]piperidin-3-yl]carbamate is COCn1nc(C(=O)NC(C)C(C)(OC)OC)c(Cc2ccccc2Cl)c1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-3-(3,3-dimethoxybutan-2-ylcarbamoyl)-1-(methoxymethyl)pyrazol-5-yl]piperidin-3-yl]carbamate?

The InChIKey is DREAWFITWJKLEP-VGAJERRHSA-N. The full InChI is InChI=1S/C29H44ClN5O6/c1-19(29(5,39-7)40-8)31-25(36)24-22(16-20-12-9-10-14-23(20)30)26(35(33-24)18-38-6)34-15-11-13-21(17-34)32-27(37)41-28(2,3)4/h9-10,12,14,19,21H,11,13,15-18H2,1-8H3,(H,31,36)(H,32,37)/t19?,21-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-3-(3,3-dimethoxybutan-2-ylcarbamoyl)-1-(methoxymethyl)pyrazol-5-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-3-(3,3-dimethoxybutan-2-ylcarbamoyl)-1-(methoxymethyl)pyrazol-5-yl]piperidin-3-yl]carbamate has a molecular weight of 594.15 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-3-(3,3-dimethoxybutan-2-ylcarbamoyl)-1-(methoxymethyl)pyrazol-5-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 58853978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).