(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid

C13H16N2O4 — CID 45072529

IUPAC(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
SMILESO=C(N[C@@H]1CN[C@H](C(=O)O)C1)OCc1ccccc1
InChIInChI=1S/C13H16N2O4/c16-12(17)11-6-10(7-14-11)15-13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H,15,18)(H,16,17)/t10-,11-/m0/s1
InChIKeyVCZIKOUKWSDDIU-QWRGUYRKSA-N
MW264.28 g/mol
LogP0.73
Rot. Bonds4

About (2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid

(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid (PubChem CID 45072529) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
PubChem CID45072529
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
SMILESO=C(N[C@@H]1CN[C@H](C(=O)O)C1)OCc1ccccc1
InChIInChI=1S/C13H16N2O4/c16-12(17)11-6-10(7-14-11)15-13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H,15,18)(H,16,17)/t10-,11-/m0/s1
InChIKeyVCZIKOUKWSDDIU-QWRGUYRKSA-N
XLogP0.73
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate
CID 57385008
benzyl N-(3-iodocyclobutyl)carbamate
CID 177035256
benzyl N-(3-aminocyclobutyl)carbamate;hydrochloride
CID 122164408
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
(2S)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid
CID 70177088
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate
CID 153335145
benzyl N-(2-azabicyclo[2.1.1]hexan-5-yl)carbamate
CID 122156999
(2S,4S)-4-(phenylmethoxycarbonylamino)oxolane-2-carboxylic acid
CID 166000781
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid (CID 45072529) is (2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid is O=C(N[C@@H]1CN[C@H](C(=O)O)C1)OCc1ccccc1.
What is the InChIKey of (2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid?
The InChIKey is VCZIKOUKWSDDIU-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-12(17)11-6-10(7-14-11)15-13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H,15,18)(H,16,17)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 45072529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).