methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate

C31H42ClN3O5 — CID 91617382

IUPACmethyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate
SMILESCCc1ccccc1Oc1c(Cl)cccc1C(O)(CCCNC(=O)OC)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@H](N)C2)C1
InChIInChI=1S/C31H42ClN3O5/c1-3-21-9-4-5-13-27(21)40-28-25(11-6-12-26(28)32)31(38,16-8-17-34-30(37)39-2)23-10-7-18-35(20-23)29(36)22-14-15-24(33)19-22/h4-6,9,11-13,22-24,38H,3,7-8,10,14-20,33H2,1-2H3,(H,34,37)/t22-,23-,24+,31?/m1/s1
InChIKeyKGCRQIIZJYGRQG-MEDVXTGTSA-N
MW572.15 g/mol
LogP5.38
Rot. Bonds10

About methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate

methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate (PubChem CID 91617382) has the molecular formula C31H42ClN3O5 and a molecular weight of 572.15 g/mol. Its IUPAC name is methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate
PubChem CID91617382
Molecular FormulaC31H42ClN3O5
Molecular Weight572.15 g/mol
Exact Mass571.28
IUPAC Namemethyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate
SMILESCCc1ccccc1Oc1c(Cl)cccc1C(O)(CCCNC(=O)OC)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@H](N)C2)C1
InChIInChI=1S/C31H42ClN3O5/c1-3-21-9-4-5-13-27(21)40-28-25(11-6-12-26(28)32)31(38,16-8-17-34-30(37)39-2)23-10-7-18-35(20-23)29(36)22-14-15-24(33)19-22/h4-6,9,11-13,22-24,38H,3,7-8,10,14-20,33H2,1-2H3,(H,34,37)/t22-,23-,24+,31?/m1/s1
InChIKeyKGCRQIIZJYGRQG-MEDVXTGTSA-N
XLogP5.38
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.15
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate?
The IUPAC name of methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate (CID 91617382) is methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate.
What is the SMILES notation for methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate?
The canonical SMILES for methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate is CCc1ccccc1Oc1c(Cl)cccc1C(O)(CCCNC(=O)OC)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@H](N)C2)C1.
What is the InChIKey of methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate?
The InChIKey is KGCRQIIZJYGRQG-MEDVXTGTSA-N. The full InChI is InChI=1S/C31H42ClN3O5/c1-3-21-9-4-5-13-27(21)40-28-25(11-6-12-26(28)32)31(38,16-8-17-34-30(37)39-2)23-10-7-18-35(20-23)29(36)22-14-15-24(33)19-22/h4-6,9,11-13,22-24,38H,3,7-8,10,14-20,33H2,1-2H3,(H,34,37)/t22-,23-,24+,31?/m1/s1.
What are the key properties of methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate?
methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate has a molecular weight of 572.15 g/mol, XLogP of 5.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 91617382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).