(2S)-2-(hydroxymethyl)-N-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-1-carboxamide

C16H24N2O3 — CID 111427824

IUPAC(2S)-2-(hydroxymethyl)-N-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-1-carboxamide
SMILESCC(CCc1ccc(O)cc1)NC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C16H24N2O3/c1-12(4-5-13-6-8-15(20)9-7-13)17-16(21)18-10-2-3-14(18)11-19/h6-9,12,14,19-20H,2-5,10-11H2,1H3,(H,17,21)/t12?,14-/m0/s1
InChIKeyMXNZJAOFDFJYPA-PYMCNQPYSA-N
MW292.38 g/mol
LogP1.88
Rot. Bonds5

About (2S)-2-(hydroxymethyl)-N-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-1-carboxamide

(2S)-2-(hydroxymethyl)-N-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-1-carboxamide (PubChem CID 111427824) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2S)-2-(hydroxymethyl)-N-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(hydroxymethyl)-N-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-1-carboxamide
PubChem CID111427824
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2S)-2-(hydroxymethyl)-N-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-1-carboxamide
SMILESCC(CCc1ccc(O)cc1)NC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C16H24N2O3/c1-12(4-5-13-6-8-15(20)9-7-13)17-16(21)18-10-2-3-14(18)11-19/h6-9,12,14,19-20H,2-5,10-11H2,1H3,(H,17,21)/t12?,14-/m0/s1
InChIKeyMXNZJAOFDFJYPA-PYMCNQPYSA-N
XLogP1.88
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,8aR)-N-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 100893934
(2R)-2-(hydroxymethyl)-N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyrrolidine-1-carboxamide
CID 124505468
(2R)-2-(hydroxymethyl)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyrrolidine-1-carboxamide
CID 124505467
N-[4-(4-hydroxyphenyl)butan-2-yl]-2-pyridin-4-ylazepane-1-carboxamide
CID 87003054
(5R)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-5-methyl-1,4-thiazepane-4-carboxamide
CID 99831280
2-(hydroxymethyl)-N-(3-methylbutan-2-yl)pyrrolidine-1-carboxamide
CID 111427710
N-[1-(2,4-difluorophenyl)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111427674
(2S)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 61409766
2-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
CID 111427687
2-(hydroxymethyl)-N-[1-(3-methylphenoxy)propan-2-yl]pyrrolidine-1-carboxamide
CID 111428052
4-benzoyl-N-[4-(4-hydroxyphenyl)butan-2-yl]piperidine-1-carboxamide
CID 86927572
N-(2,2-dimethyl-1-phenylpropyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111427938

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethyl)-N-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-(hydroxymethyl)-N-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-1-carboxamide (CID 111427824) is (2S)-2-(hydroxymethyl)-N-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(hydroxymethyl)-N-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-(hydroxymethyl)-N-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-1-carboxamide is CC(CCc1ccc(O)cc1)NC(=O)N1CCC[C@H]1CO.
What is the InChIKey of (2S)-2-(hydroxymethyl)-N-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is MXNZJAOFDFJYPA-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(4-5-13-6-8-15(20)9-7-13)17-16(21)18-10-2-3-14(18)11-19/h6-9,12,14,19-20H,2-5,10-11H2,1H3,(H,17,21)/t12?,14-/m0/s1.
What are the key properties of (2S)-2-(hydroxymethyl)-N-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-1-carboxamide?
(2S)-2-(hydroxymethyl)-N-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 292.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethyl)-N-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111427824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).