(3S)-N-(4-cyclobutylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide

C16H22N2O2 — CID 125139496

IUPAC(3S)-N-(4-cyclobutylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(C2CCC2)cc1)N1CC[C@H](CO)C1
InChIInChI=1S/C16H22N2O2/c19-11-12-8-9-18(10-12)16(20)17-15-6-4-14(5-7-15)13-2-1-3-13/h4-7,12-13,19H,1-3,8-11H2,(H,17,20)/t12-/m0/s1
InChIKeyLHYKILOKUOLFQW-LBPRGKRZSA-N
MW274.36 g/mol
LogP2.80
Rot. Bonds3

About (3S)-N-(4-cyclobutylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide

(3S)-N-(4-cyclobutylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 125139496) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (3S)-N-(4-cyclobutylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-cyclobutylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID125139496
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(3S)-N-(4-cyclobutylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(C2CCC2)cc1)N1CC[C@H](CO)C1
InChIInChI=1S/C16H22N2O2/c19-11-12-8-9-18(10-12)16(20)17-15-6-4-14(5-7-15)13-2-1-3-13/h4-7,12-13,19H,1-3,8-11H2,(H,17,20)/t12-/m0/s1
InChIKeyLHYKILOKUOLFQW-LBPRGKRZSA-N
XLogP2.80
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-amino-N-(4-cyclohexylphenyl)piperidine-1-carboxamide
CID 125156002
3-(hydroxymethyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 62372910
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 9120034
3-(hydroxymethyl)-N-[4-(phenylmethoxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 111475189
3-(hydroxymethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]pyrrolidine-1-carboxamide
CID 111840773
2-[4-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]phenyl]acetic acid
CID 61200700
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443142
N-(4-cyclohexylphenyl)-4-methylpiperazine-1-carboxamide
CID 166373547
4-(hydroxymethyl)-N-(4-phenylphenyl)piperidine-1-carboxamide
CID 111486727
(1R,5S)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
CID 133124499
N-[4-(hydroxymethyl)phenyl]-3-phenylpiperidine-1-carboxamide
CID 166262555
N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110890423

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-cyclobutylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-(4-cyclobutylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 125139496) is (3S)-N-(4-cyclobutylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(4-cyclobutylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-(4-cyclobutylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide is O=C(Nc1ccc(C2CCC2)cc1)N1CC[C@H](CO)C1.
What is the InChIKey of (3S)-N-(4-cyclobutylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is LHYKILOKUOLFQW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O2/c19-11-12-8-9-18(10-12)16(20)17-15-6-4-14(5-7-15)13-2-1-3-13/h4-7,12-13,19H,1-3,8-11H2,(H,17,20)/t12-/m0/s1.
What are the key properties of (3S)-N-(4-cyclobutylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
(3S)-N-(4-cyclobutylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 274.36 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-cyclobutylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 125139496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).