methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate

C24H31FN2O4 — CID 91367127

IUPACmethyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
SMILESCOC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cccc(OC)c1)[C@@H]1CCCNC1
InChIInChI=1S/C24H31FN2O4/c1-30-19-9-3-7-17(15-19)22-20(10-4-11-21(22)25)24(29,18-8-5-13-26-16-18)12-6-14-27-23(28)31-2/h3-4,7,9-11,15,18,26,29H,5-6,8,12-14,16H2,1-2H3,(H,27,28)/t18-,24+/m1/s1
InChIKeyPXUVDBLGZJXKRQ-KOSHJBKYSA-N
MW430.52 g/mol
LogP3.82
Rot. Bonds8

About methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate

methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate (PubChem CID 91367127) has the molecular formula C24H31FN2O4 and a molecular weight of 430.52 g/mol. Its IUPAC name is methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
PubChem CID91367127
Molecular FormulaC24H31FN2O4
Molecular Weight430.52 g/mol
Exact Mass430.23
IUPAC Namemethyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
SMILESCOC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cccc(OC)c1)[C@@H]1CCCNC1
InChIInChI=1S/C24H31FN2O4/c1-30-19-9-3-7-17(15-19)22-20(10-4-11-21(22)25)24(29,18-8-5-13-26-16-18)12-6-14-27-23(28)31-2/h3-4,7,9-11,15,18,26,29H,5-6,8,12-14,16H2,1-2H3,(H,27,28)/t18-,24+/m1/s1
InChIKeyPXUVDBLGZJXKRQ-KOSHJBKYSA-N
XLogP3.82
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate?
The IUPAC name of methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate (CID 91367127) is methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate.
What is the SMILES notation for methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate?
The canonical SMILES for methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate is COC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cccc(OC)c1)[C@@H]1CCCNC1.
What is the InChIKey of methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate?
The InChIKey is PXUVDBLGZJXKRQ-KOSHJBKYSA-N. The full InChI is InChI=1S/C24H31FN2O4/c1-30-19-9-3-7-17(15-19)22-20(10-4-11-21(22)25)24(29,18-8-5-13-26-16-18)12-6-14-27-23(28)31-2/h3-4,7,9-11,15,18,26,29H,5-6,8,12-14,16H2,1-2H3,(H,27,28)/t18-,24+/m1/s1.
What are the key properties of methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate?
methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate has a molecular weight of 430.52 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 91367127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).