(2S)-1-[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C17H22ClN3O4 — CID 119910364

IUPAC(2S)-1-[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(CN1CCC[C@H]1C(=O)O)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C17H21N3O4.ClH/c21-15(10-20-8-2-5-14(20)17(23)24)18-13-4-1-3-11(9-13)16(22)19-12-6-7-12;/h1,3-4,9,12,14H,2,5-8,10H2,(H,18,21)(H,19,22)(H,23,24);1H/t14-;/m0./s1
InChIKeyXJBLXXTZJBZGRG-UQKRIMTDSA-N
MW367.83 g/mol
LogP1.49
Rot. Bonds6

About (2S)-1-[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2S)-1-[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119910364) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is (2S)-1-[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119910364
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Name(2S)-1-[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(CN1CCC[C@H]1C(=O)O)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C17H21N3O4.ClH/c21-15(10-20-8-2-5-14(20)17(23)24)18-13-4-1-3-11(9-13)16(22)19-12-6-7-12;/h1,3-4,9,12,14H,2,5-8,10H2,(H,18,21)(H,19,22)(H,23,24);1H/t14-;/m0./s1
InChIKeyXJBLXXTZJBZGRG-UQKRIMTDSA-N
XLogP1.49
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908871
1-[2-oxo-2-(3-propan-2-ylanilino)ethyl]pyrrolidine-2-carboxylic acid
CID 43441925
N-cyclopropyl-1-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 86924989
3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]-N-cyclopropylbenzamide
CID 119908377
1-(2-anilino-2-oxoethyl)piperidine-2-carboxylic acid
CID 43441072
N-cyclopropyl-3-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzamide
CID 119906484
4-[[3-(propanoylamino)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 119229392
1-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]pyrrolidine-2-carboxylic acid
CID 119909551
N-cyclopropyl-3-[(2-phenylsulfanylacetyl)amino]benzamide
CID 27447667
1-[2-(4-acetylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43442043
3-[(2-cyanoacetyl)amino]-N-cyclopropylbenzamide
CID 168520744
N-(3-acetylphenyl)-2-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 52518463

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-1-[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119910364) is (2S)-1-[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-1-[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-1-[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(CN1CCC[C@H]1C(=O)O)Nc1cccc(C(=O)NC2CC2)c1.
What is the InChIKey of (2S)-1-[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is XJBLXXTZJBZGRG-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H21N3O4.ClH/c21-15(10-20-8-2-5-14(20)17(23)24)18-13-4-1-3-11(9-13)16(22)19-12-6-7-12;/h1,3-4,9,12,14H,2,5-8,10H2,(H,18,21)(H,19,22)(H,23,24);1H/t14-;/m0./s1.
What are the key properties of (2S)-1-[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S)-1-[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 367.83 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119910364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).