(2S)-1-[3-(4-chloro-2,5-dimethoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride

C16H22Cl2N2O5 — CID 119910796

IUPAC(2S)-1-[3-(4-chloro-2,5-dimethoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCOc1cc(NC(=O)CCN2CCC[C@H]2C(=O)O)c(OC)cc1Cl.Cl
InChIInChI=1S/C16H21ClN2O5.ClH/c1-23-13-9-11(14(24-2)8-10(13)17)18-15(20)5-7-19-6-3-4-12(19)16(21)22;/h8-9,12H,3-7H2,1-2H3,(H,18,20)(H,21,22);1H/t12-;/m0./s1
InChIKeyQIJHOFBBNMJRML-YDALLXLXSA-N
MW393.27 g/mol
LogP2.66
Rot. Bonds7

About (2S)-1-[3-(4-chloro-2,5-dimethoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2S)-1-[3-(4-chloro-2,5-dimethoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119910796) has the molecular formula C16H22Cl2N2O5 and a molecular weight of 393.27 g/mol. Its IUPAC name is (2S)-1-[3-(4-chloro-2,5-dimethoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[3-(4-chloro-2,5-dimethoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119910796
Molecular FormulaC16H22Cl2N2O5
Molecular Weight393.27 g/mol
Exact Mass392.09
IUPAC Name(2S)-1-[3-(4-chloro-2,5-dimethoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCOc1cc(NC(=O)CCN2CCC[C@H]2C(=O)O)c(OC)cc1Cl.Cl
InChIInChI=1S/C16H21ClN2O5.ClH/c1-23-13-9-11(14(24-2)8-10(13)17)18-15(20)5-7-19-6-3-4-12(19)16(21)22;/h8-9,12H,3-7H2,1-2H3,(H,18,20)(H,21,22);1H/t12-;/m0./s1
InChIKeyQIJHOFBBNMJRML-YDALLXLXSA-N
XLogP2.66
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910879
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-ethylpiperidin-1-yl)propanamide
CID 109032802
(2S)-1-[3-(4-methoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 119910408
1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 122099678
1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909354
N-(4-chloro-2,5-dimethoxyphenyl)-3-(2-oxo-1,3-oxazolidin-3-yl)propanamide
CID 110686963
2-(azepan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 6469154
N-(5-chloro-2-methoxyphenyl)-3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanamide
CID 55482977
4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide
CID 9162779
1-[2-(2-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441726
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110651208
7-amino-N-(4-chloro-2,5-dimethoxyphenyl)heptanamide;hydrochloride
CID 119683375

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(4-chloro-2,5-dimethoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-1-[3-(4-chloro-2,5-dimethoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119910796) is (2S)-1-[3-(4-chloro-2,5-dimethoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-1-[3-(4-chloro-2,5-dimethoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-1-[3-(4-chloro-2,5-dimethoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride is COc1cc(NC(=O)CCN2CCC[C@H]2C(=O)O)c(OC)cc1Cl.Cl.
What is the InChIKey of (2S)-1-[3-(4-chloro-2,5-dimethoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is QIJHOFBBNMJRML-YDALLXLXSA-N. The full InChI is InChI=1S/C16H21ClN2O5.ClH/c1-23-13-9-11(14(24-2)8-10(13)17)18-15(20)5-7-19-6-3-4-12(19)16(21)22;/h8-9,12H,3-7H2,1-2H3,(H,18,20)(H,21,22);1H/t12-;/m0./s1.
What are the key properties of (2S)-1-[3-(4-chloro-2,5-dimethoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S)-1-[3-(4-chloro-2,5-dimethoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 393.27 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(4-chloro-2,5-dimethoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119910796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).