(2S,4R)-1-[(3,5-dimethylphenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C15H20N2O4 — CID 63842028

IUPAC(2S,4R)-1-[(3,5-dimethylphenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1cc(C)cc(N(C)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)c1
InChIInChI=1S/C15H20N2O4/c1-9-4-10(2)6-11(5-9)16(3)15(21)17-8-12(18)7-13(17)14(19)20/h4-6,12-13,18H,7-8H2,1-3H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyVBVXMSGUFPSPHD-OLZOCXBDSA-N
MW292.34 g/mol
LogP1.38
Rot. Bonds2

About (2S,4R)-1-[(3,5-dimethylphenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(3,5-dimethylphenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 63842028) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is (2S,4R)-1-[(3,5-dimethylphenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(3,5-dimethylphenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID63842028
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name(2S,4R)-1-[(3,5-dimethylphenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1cc(C)cc(N(C)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)c1
InChIInChI=1S/C15H20N2O4/c1-9-4-10(2)6-11(5-9)16(3)15(21)17-8-12(18)7-13(17)14(19)20/h4-6,12-13,18H,7-8H2,1-3H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyVBVXMSGUFPSPHD-OLZOCXBDSA-N
XLogP1.38
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-hydroxy-1-[methyl-(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63842195
(2S,4R)-1-[(4-cyanophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843403
(2S,4R)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841662
(2S,4S)-4-hydroxy-1-[methyl(3-methylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64713740
(2S,4R)-1-(4,6-dimethylpyridine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114269502
4-methyl-1-[methyl-(4-methylphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 114425505
(2S,4S)-4-hydroxy-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64713208
(2R,4R)-1-[butan-2-yl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999436
(2S,4R)-1-[ethyl-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63842361
4-hydroxy-1-[methyl(2-phenylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 65487736
(2S,4S)-4-hydroxy-1-[methyl(pentan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64713742
(2S)-4-hydroxy-1-[1-hydroxypropan-2-yl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 104552967

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3,5-dimethylphenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(3,5-dimethylphenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 63842028) is (2S,4R)-1-[(3,5-dimethylphenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(3,5-dimethylphenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(3,5-dimethylphenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is Cc1cc(C)cc(N(C)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)c1.
What is the InChIKey of (2S,4R)-1-[(3,5-dimethylphenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is VBVXMSGUFPSPHD-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9-4-10(2)6-11(5-9)16(3)15(21)17-8-12(18)7-13(17)14(19)20/h4-6,12-13,18H,7-8H2,1-3H3,(H,19,20)/t12-,13+/m1/s1.
What are the key properties of (2S,4R)-1-[(3,5-dimethylphenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(3,5-dimethylphenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(3,5-dimethylphenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63842028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).