(2S)-1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C16H23ClN2O4 — CID 71914135

IUPAC(2S)-1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCCOc1cccc(CNC(=O)CN2CCC[C@H]2C(=O)O)c1.Cl
InChIInChI=1S/C16H22N2O4.ClH/c1-2-22-13-6-3-5-12(9-13)10-17-15(19)11-18-8-4-7-14(18)16(20)21;/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3,(H,17,19)(H,20,21);1H/t14-;/m0./s1
InChIKeyZEBJKQDWIYWRBY-UQKRIMTDSA-N
MW342.82 g/mol
LogP1.67
Rot. Bonds7

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

(2S)-1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 71914135) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is (2S)-1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID71914135
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Name(2S)-1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCCOc1cccc(CNC(=O)CN2CCC[C@H]2C(=O)O)c1.Cl
InChIInChI=1S/C16H22N2O4.ClH/c1-2-22-13-6-3-5-12(9-13)10-17-15(19)11-18-8-4-7-14(18)16(20)21;/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3,(H,17,19)(H,20,21);1H/t14-;/m0./s1
InChIKeyZEBJKQDWIYWRBY-UQKRIMTDSA-N
XLogP1.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[2-(benzylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 75482539
1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119905107
1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidine-2-carboxylic acid
CID 86789165
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-propoxyphenyl)methyl]acetamide
CID 72687729
1-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119908573
(2S)-1-[2-[[4-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910385
1-[2-[[4-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119908548
1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]-N-phenylpiperidine-3-carboxamide
CID 87015216
N-[(3-ethoxyphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
CID 126810226
1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119907001
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide
CID 78899307
1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056024

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 71914135) is (2S)-1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is CCOc1cccc(CNC(=O)CN2CCC[C@H]2C(=O)O)c1.Cl.
What is the InChIKey of (2S)-1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is ZEBJKQDWIYWRBY-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H22N2O4.ClH/c1-2-22-13-6-3-5-12(9-13)10-17-15(19)11-18-8-4-7-14(18)16(20)21;/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3,(H,17,19)(H,20,21);1H/t14-;/m0./s1.
What are the key properties of (2S)-1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S)-1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 342.82 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 71914135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).