(2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C16H24N2O2 — CID 111104512

IUPAC(2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCC[C@H]2CO)cc1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)12-6-8-13(9-7-12)17-15(20)18-10-4-5-14(18)11-19/h6-9,14,19H,4-5,10-11H2,1-3H3,(H,17,20)/t14-/m0/s1
InChIKeyKZFPEHPNDZZKOW-AWEZNQCLSA-N
MW276.38 g/mol
LogP2.97
Rot. Bonds2

About (2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

(2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 111104512) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID111104512
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCC[C@H]2CO)cc1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)12-6-8-13(9-7-12)17-15(20)18-10-4-5-14(18)11-19/h6-9,14,19H,4-5,10-11H2,1-3H3,(H,17,20)/t14-/m0/s1
InChIKeyKZFPEHPNDZZKOW-AWEZNQCLSA-N
XLogP2.97
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78942782
4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409989
N-(4-acetylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 61409053
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide
CID 97444411
2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide
CID 71805911
N-(4-fluorophenyl)-2-(hydroxymethyl)azepane-1-carboxamide
CID 116636581
3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid
CID 115340776
(2R)-N-(3-chloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 47480669
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104560
(2S)-2-(hydroxymethyl)-N-[4-(2-methylphenyl)phenyl]piperidine-1-carboxamide
CID 125168729
2-(hydroxymethyl)-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 111618266
(2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111116955

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 111104512) is (2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide is CC(C)(C)c1ccc(NC(=O)N2CCC[C@H]2CO)cc1.
What is the InChIKey of (2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is KZFPEHPNDZZKOW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,3)12-6-8-13(9-7-12)17-15(20)18-10-4-5-14(18)11-19/h6-9,14,19H,4-5,10-11H2,1-3H3,(H,17,20)/t14-/m0/s1.
What are the key properties of (2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
(2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 276.38 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 111104512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).