(2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid

C17H22N2O5 — CID 67004722

IUPAC(2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)CNC(=O)OCc2ccccc2)[C@]1(C)C(=O)O
InChIInChI=1S/C17H22N2O5/c1-12-8-9-19(17(12,2)15(21)22)14(20)10-18-16(23)24-11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,18,23)(H,21,22)/t12?,17-/m0/s1
InChIKeyFAIQUYLVYAMZCN-TYJDENFWSA-N
MW334.37 g/mol
LogP1.62
Rot. Bonds5

About (2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid

(2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 67004722) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID67004722
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)CNC(=O)OCc2ccccc2)[C@]1(C)C(=O)O
InChIInChI=1S/C17H22N2O5/c1-12-8-9-19(17(12,2)15(21)22)14(20)10-18-16(23)24-11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,18,23)(H,21,22)/t12?,17-/m0/s1
InChIKeyFAIQUYLVYAMZCN-TYJDENFWSA-N
XLogP1.62
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 76746304
benzyl N-[2-[2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 138750839
benzyl N-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamate;hydrochloride
CID 126843068
methyl (2S)-2-ethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 67272370
2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 24803212
benzyl N-[2-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 122336159
benzyl N-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 59347253
benzyl N-[2-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 95044789
benzyl N-[2-(2-hydroxy-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]carbamate
CID 101403228
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 129395985
1-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclopropane-1-carboxylic acid
CID 169041659
(4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 70156663

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid (CID 67004722) is (2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid is CC1CCN(C(=O)CNC(=O)OCc2ccccc2)[C@]1(C)C(=O)O.
What is the InChIKey of (2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FAIQUYLVYAMZCN-TYJDENFWSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-12-8-9-19(17(12,2)15(21)22)14(20)10-18-16(23)24-11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,18,23)(H,21,22)/t12?,17-/m0/s1.
What are the key properties of (2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid?
(2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67004722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).