(2S,4S)-1-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide

C17H25N3O4 — CID 124807886

IUPAC(2S,4S)-1-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCOc1ccc(CN(C)C(=O)CN2C[C@@H](O)C[C@H]2C(N)=O)cc1
InChIInChI=1S/C17H25N3O4/c1-3-24-14-6-4-12(5-7-14)9-19(2)16(22)11-20-10-13(21)8-15(20)17(18)23/h4-7,13,15,21H,3,8-11H2,1-2H3,(H2,18,23)/t13-,15-/m0/s1
InChIKeyCHRFZAWSYZOQCH-ZFWWWQNUSA-N
MW335.40 g/mol
LogP-0.04
Rot. Bonds7

About (2S,4S)-1-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4S)-1-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 124807886) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2S,4S)-1-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID124807886
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(2S,4S)-1-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCOc1ccc(CN(C)C(=O)CN2C[C@@H](O)C[C@H]2C(N)=O)cc1
InChIInChI=1S/C17H25N3O4/c1-3-24-14-6-4-12(5-7-14)9-19(2)16(22)11-20-10-13(21)8-15(20)17(18)23/h4-7,13,15,21H,3,8-11H2,1-2H3,(H2,18,23)/t13-,15-/m0/s1
InChIKeyCHRFZAWSYZOQCH-ZFWWWQNUSA-N
XLogP-0.04
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-1-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 124807885
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 120775332
methyl 4-hydroxy-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 115971613
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetamide
CID 7652415
2-(1,4-diazepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride
CID 119905975
(2R,4S)-1-[(4-ethoxyphenyl)carbamothioyl]-4-hydroxypyrrolidine-2-carboxamide
CID 2620727
2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetic acid
CID 115569435
4-amino-N-[(4-ethoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 60936865
5-amino-N-[(4-ethoxyphenyl)methyl]-N,4-dimethylpentanamide
CID 82012601
N-[(4-ethoxyphenyl)methyl]-4-hydroxy-N-methylbutanamide
CID 79017080
7-amino-N-[(4-ethoxyphenyl)methyl]-N-methylheptanamide
CID 60938150
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 8531367

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 124807886) is (2S,4S)-1-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is CCOc1ccc(CN(C)C(=O)CN2C[C@@H](O)C[C@H]2C(N)=O)cc1.
What is the InChIKey of (2S,4S)-1-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is CHRFZAWSYZOQCH-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-3-24-14-6-4-12(5-7-14)9-19(2)16(22)11-20-10-13(21)8-15(20)17(18)23/h4-7,13,15,21H,3,8-11H2,1-2H3,(H2,18,23)/t13-,15-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4S)-1-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 335.40 g/mol, XLogP of -0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 124807886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).