methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2R)-1-(oxan-4-yl)pentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

C27H42ClN3O5 — CID 59201465

About methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2R)-1-(oxan-4-yl)pentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2R)-1-(oxan-4-yl)pentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 59201465) has the molecular formula C27H42ClN3O5 and a molecular weight of 524.10 g/mol. Its IUPAC name is methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2R)-1-(oxan-4-yl)pentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2R)-1-(oxan-4-yl)pentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• PubChem CID: 59201465
• Molecular Formula: C27H42ClN3O5
• Molecular Weight: 524.10 g/mol
• Exact Mass: 523.28
• IUPAC Name: methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2R)-1-(oxan-4-yl)pentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• SMILES: CCC[C@H](CC1CCOCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
• InChI: InChI=1S/C27H42ClN3O5/c1-3-6-24(17-20-10-14-35-15-11-20)30-26(32)31-13-5-8-22(19-31)25(21-7-4-9-23(28)18-21)36-16-12-29-27(33)34-2/h4,7,9,18,20,22,24-25H,3,5-6,8,10-17,19H2,1-2H3,(H,29,33)(H,30,32)/t22-,24-,25+/m1/s1
• InChIKey: KVEHMCAHECWUEK-GPXOXTDOSA-N
• XLogP: 5.16
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.10
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2R)-1-(oxan-4-yl)pentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2R)-1-(oxan-4-yl)pentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 59201465) is methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2R)-1-(oxan-4-yl)pentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2R)-1-(oxan-4-yl)pentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2R)-1-(oxan-4-yl)pentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is CCC[C@H](CC1CCOCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1.

What is the InChIKey of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2R)-1-(oxan-4-yl)pentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The InChIKey is KVEHMCAHECWUEK-GPXOXTDOSA-N. The full InChI is InChI=1S/C27H42ClN3O5/c1-3-6-24(17-20-10-14-35-15-11-20)30-26(32)31-13-5-8-22(19-31)25(21-7-4-9-23(28)18-21)36-16-12-29-27(33)34-2/h4,7,9,18,20,22,24-25H,3,5-6,8,10-17,19H2,1-2H3,(H,29,33)(H,30,32)/t22-,24-,25+/m1/s1.

What are the key properties of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2R)-1-(oxan-4-yl)pentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2R)-1-(oxan-4-yl)pentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 524.10 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2R)-1-(oxan-4-yl)pentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 59201465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).