1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid

C16H23NO3 — CID 114351284

IUPAC1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(CN2CC(O)CC2C(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)12-6-4-11(5-7-12)9-17-10-13(18)8-14(17)15(19)20/h4-7,13-14,18H,8-10H2,1-3H3,(H,19,20)
InChIKeyGBSCVTZLGVCYQG-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.00
Rot. Bonds3

About 1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid

1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 114351284) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID114351284
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(CN2CC(O)CC2C(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)12-6-4-11(5-7-12)9-17-10-13(18)8-14(17)15(19)20/h4-7,13-14,18H,8-10H2,1-3H3,(H,19,20)
InChIKeyGBSCVTZLGVCYQG-UHFFFAOYSA-N
XLogP2.00
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 67774272
4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid
CID 115971503
(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 86731621
4-[(4-tert-butylphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906393
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
4-hydroxy-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 114351529
1-[(4-tert-butylphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084060
(2S,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 131912339
1-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351539
(2R,4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 175140102
1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 67033582
[4-[[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 166431191

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 114351284) is 1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC(C)(C)c1ccc(CN2CC(O)CC2C(=O)O)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is GBSCVTZLGVCYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)12-6-4-11(5-7-12)9-17-10-13(18)8-14(17)15(19)20/h4-7,13-14,18H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114351284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).