(2R)-1-[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C16H23ClN2O4 — CID 119914296

IUPAC(2R)-1-[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCOc1ccccc1C(C)NC(=O)CN1CCC[C@@H]1C(=O)O.Cl
InChIInChI=1S/C16H22N2O4.ClH/c1-11(12-6-3-4-8-14(12)22-2)17-15(19)10-18-9-5-7-13(18)16(20)21;/h3-4,6,8,11,13H,5,7,9-10H2,1-2H3,(H,17,19)(H,20,21);1H/t11?,13-;/m1./s1
InChIKeyBOLKBZROTDRLQT-ASSPZCQQSA-N
MW342.82 g/mol
LogP1.84
Rot. Bonds6

About (2R)-1-[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2R)-1-[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119914296) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is (2R)-1-[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-1-[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119914296
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Name(2R)-1-[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCOc1ccccc1C(C)NC(=O)CN1CCC[C@@H]1C(=O)O.Cl
InChIInChI=1S/C16H22N2O4.ClH/c1-11(12-6-3-4-8-14(12)22-2)17-15(19)10-18-9-5-7-13(18)16(20)21;/h3-4,6,8,11,13H,5,7,9-10H2,1-2H3,(H,17,19)(H,20,21);1H/t11?,13-;/m1./s1
InChIKeyBOLKBZROTDRLQT-ASSPZCQQSA-N
XLogP1.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909597
1-[2-(2-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441726
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 26520991
2-[4-(hydroxymethyl)piperidin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 110891543
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide
CID 26546536
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]acetamide
CID 71845058
2-cyclohexyl-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 51144509
(2S)-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]pyrrolidine-2-carboxylic acid
CID 124693969
(2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910879
(2S)-1-[2-[[(R)-cyclopentyl(phenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 125119984
1-[2-[[cyclopentyl(phenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909069
1-[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 154814615

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2R)-1-[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119914296) is (2R)-1-[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2R)-1-[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2R)-1-[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is COc1ccccc1C(C)NC(=O)CN1CCC[C@@H]1C(=O)O.Cl.
What is the InChIKey of (2R)-1-[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is BOLKBZROTDRLQT-ASSPZCQQSA-N. The full InChI is InChI=1S/C16H22N2O4.ClH/c1-11(12-6-3-4-8-14(12)22-2)17-15(19)10-18-9-5-7-13(18)16(20)21;/h3-4,6,8,11,13H,5,7,9-10H2,1-2H3,(H,17,19)(H,20,21);1H/t11?,13-;/m1./s1.
What are the key properties of (2R)-1-[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2R)-1-[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 342.82 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119914296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).