(2S)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidine-2-carboxamide

C17H26N2O2 — CID 70742179

IUPAC(2S)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)(O)CCc1ccc(CN2CCC[C@H]2C(N)=O)cc1
InChIInChI=1S/C17H26N2O2/c1-17(2,21)10-9-13-5-7-14(8-6-13)12-19-11-3-4-15(19)16(18)20/h5-8,15,21H,3-4,9-12H2,1-2H3,(H2,18,20)/t15-/m0/s1
InChIKeyWWKBZXDULJIFQI-HNNXBMFYSA-N
MW290.41 g/mol
LogP1.84
Rot. Bonds6

About (2S)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 70742179) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (2S)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID70742179
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(2S)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)(O)CCc1ccc(CN2CCC[C@H]2C(N)=O)cc1
InChIInChI=1S/C17H26N2O2/c1-17(2,21)10-9-13-5-7-14(8-6-13)12-19-11-3-4-15(19)16(18)20/h5-8,15,21H,3-4,9-12H2,1-2H3,(H2,18,20)/t15-/m0/s1
InChIKeyWWKBZXDULJIFQI-HNNXBMFYSA-N
XLogP1.84
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide
CID 43212133
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985
4-[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylbutan-2-ol
CID 70764780
1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 43349867
1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 70799307
1-[(4-bromophenyl)methyl]azetidine-2-carboxamide
CID 74961282
(2S)-1-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 91793143
1-[(4-chloro-3-fluorophenyl)methyl]piperidine-2-carboxamide
CID 75514745
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide
CID 106785169
(2R)-1-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 58877739
1-[(3-chlorophenyl)methyl]piperidine-2-carboxamide
CID 21105013
1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 106788713

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 70742179) is (2S)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(C)(O)CCc1ccc(CN2CCC[C@H]2C(N)=O)cc1.
What is the InChIKey of (2S)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is WWKBZXDULJIFQI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-17(2,21)10-9-13-5-7-14(8-6-13)12-19-11-3-4-15(19)16(18)20/h5-8,15,21H,3-4,9-12H2,1-2H3,(H2,18,20)/t15-/m0/s1.
What are the key properties of (2S)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 290.41 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70742179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).