N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(3-hydroxyphenyl)piperidine-1-carboxamide

C23H29N3O2 — CID 122561499

IUPACN-[(3S)-1-benzylpyrrolidin-3-yl]-4-(3-hydroxyphenyl)piperidine-1-carboxamide
SMILESO=C(N[C@H]1CCN(Cc2ccccc2)C1)N1CCC(c2cccc(O)c2)CC1
InChIInChI=1S/C23H29N3O2/c27-22-8-4-7-20(15-22)19-9-13-26(14-10-19)23(28)24-21-11-12-25(17-21)16-18-5-2-1-3-6-18/h1-8,15,19,21,27H,9-14,16-17H2,(H,24,28)/t21-/m0/s1
InChIKeyOOMHSAAVNMCNOQ-NRFANRHFSA-N
MW379.50 g/mol
LogP3.56
Rot. Bonds4

About N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(3-hydroxyphenyl)piperidine-1-carboxamide

N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(3-hydroxyphenyl)piperidine-1-carboxamide (PubChem CID 122561499) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(3-hydroxyphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpyrrolidin-3-yl]-4-(3-hydroxyphenyl)piperidine-1-carboxamide
PubChem CID122561499
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC NameN-[(3S)-1-benzylpyrrolidin-3-yl]-4-(3-hydroxyphenyl)piperidine-1-carboxamide
SMILESO=C(N[C@H]1CCN(Cc2ccccc2)C1)N1CCC(c2cccc(O)c2)CC1
InChIInChI=1S/C23H29N3O2/c27-22-8-4-7-20(15-22)19-9-13-26(14-10-19)23(28)24-21-11-12-25(17-21)16-18-5-2-1-3-6-18/h1-8,15,19,21,27H,9-14,16-17H2,(H,24,28)/t21-/m0/s1
InChIKeyOOMHSAAVNMCNOQ-NRFANRHFSA-N
XLogP3.56
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(3-hydroxyphenyl)piperidine-1-carboxamide?
The IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(3-hydroxyphenyl)piperidine-1-carboxamide (CID 122561499) is N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(3-hydroxyphenyl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(3-hydroxyphenyl)piperidine-1-carboxamide?
The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(3-hydroxyphenyl)piperidine-1-carboxamide is O=C(N[C@H]1CCN(Cc2ccccc2)C1)N1CCC(c2cccc(O)c2)CC1.
What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(3-hydroxyphenyl)piperidine-1-carboxamide?
The InChIKey is OOMHSAAVNMCNOQ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3O2/c27-22-8-4-7-20(15-22)19-9-13-26(14-10-19)23(28)24-21-11-12-25(17-21)16-18-5-2-1-3-6-18/h1-8,15,19,21,27H,9-14,16-17H2,(H,24,28)/t21-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(3-hydroxyphenyl)piperidine-1-carboxamide?
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(3-hydroxyphenyl)piperidine-1-carboxamide has a molecular weight of 379.50 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(3-hydroxyphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 122561499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).