methyl N-[2-[(R)-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]carbamate

C29H38FN3O5 — CID 56659183

IUPACmethyl N-[2-[(R)-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]carbamate
SMILESCOC(=O)NCCO[C@@H](c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIInChI=1S/C29H38FN3O5/c1-18-6-3-7-19(14-18)26-22(9-4-10-23(26)30)27(38-13-11-32-29(36)37-2)20-8-5-12-33(17-20)28(35)21-15-24(31)25(34)16-21/h3-4,6-7,9-10,14,20-21,24-25,27,34H,5,8,11-13,15-17,31H2,1-2H3,(H,32,36)/t20-,21+,24-,25+,27-/m1/s1
InChIKeyXYTLPMNVNDXVQL-XDDUCGQKSA-N
MW527.64 g/mol
LogP3.55
Rot. Bonds8

About methyl N-[2-[(R)-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]carbamate

methyl N-[2-[(R)-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]carbamate (PubChem CID 56659183) has the molecular formula C29H38FN3O5 and a molecular weight of 527.64 g/mol. Its IUPAC name is methyl N-[2-[(R)-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(R)-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]carbamate
PubChem CID56659183
Molecular FormulaC29H38FN3O5
Molecular Weight527.64 g/mol
Exact Mass527.28
IUPAC Namemethyl N-[2-[(R)-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]carbamate
SMILESCOC(=O)NCCO[C@@H](c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIInChI=1S/C29H38FN3O5/c1-18-6-3-7-19(14-18)26-22(9-4-10-23(26)30)27(38-13-11-32-29(36)37-2)20-8-5-12-33(17-20)28(35)21-15-24(31)25(34)16-21/h3-4,6-7,9-10,14,20-21,24-25,27,34H,5,8,11-13,15-17,31H2,1-2H3,(H,32,36)/t20-,21+,24-,25+,27-/m1/s1
InChIKeyXYTLPMNVNDXVQL-XDDUCGQKSA-N
XLogP3.55
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[2-[(R)-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(R)-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]carbamate (CID 56659183) is methyl N-[2-[(R)-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(R)-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(R)-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]carbamate is COC(=O)NCCO[C@@H](c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1.
What is the InChIKey of methyl N-[2-[(R)-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]carbamate?
The InChIKey is XYTLPMNVNDXVQL-XDDUCGQKSA-N. The full InChI is InChI=1S/C29H38FN3O5/c1-18-6-3-7-19(14-18)26-22(9-4-10-23(26)30)27(38-13-11-32-29(36)37-2)20-8-5-12-33(17-20)28(35)21-15-24(31)25(34)16-21/h3-4,6-7,9-10,14,20-21,24-25,27,34H,5,8,11-13,15-17,31H2,1-2H3,(H,32,36)/t20-,21+,24-,25+,27-/m1/s1.
What are the key properties of methyl N-[2-[(R)-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]carbamate?
methyl N-[2-[(R)-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]carbamate has a molecular weight of 527.64 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(R)-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]carbamate is sourced from PubChem (CID 56659183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).