methyl 2-[(3S)-3-[(3-hydroxyphenyl)methylamino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate

C17H18N2O4S — CID 95786733

IUPACmethyl 2-[(3S)-3-[(3-hydroxyphenyl)methylamino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1N1CC[C@H](NCc2cccc(O)c2)C1=O
InChIInChI=1S/C17H18N2O4S/c1-23-17(22)13-6-8-24-16(13)19-7-5-14(15(19)21)18-10-11-3-2-4-12(20)9-11/h2-4,6,8-9,14,18,20H,5,7,10H2,1H3/t14-/m0/s1
InChIKeyYYVJWFNPBYPWDE-AWEZNQCLSA-N
MW346.41 g/mol
LogP2.14
Rot. Bonds5

About methyl 2-[(3S)-3-[(3-hydroxyphenyl)methylamino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate

methyl 2-[(3S)-3-[(3-hydroxyphenyl)methylamino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate (PubChem CID 95786733) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is methyl 2-[(3S)-3-[(3-hydroxyphenyl)methylamino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3S)-3-[(3-hydroxyphenyl)methylamino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
PubChem CID95786733
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Namemethyl 2-[(3S)-3-[(3-hydroxyphenyl)methylamino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1N1CC[C@H](NCc2cccc(O)c2)C1=O
InChIInChI=1S/C17H18N2O4S/c1-23-17(22)13-6-8-24-16(13)19-7-5-14(15(19)21)18-10-11-3-2-4-12(20)9-11/h2-4,6,8-9,14,18,20H,5,7,10H2,1H3/t14-/m0/s1
InChIKeyYYVJWFNPBYPWDE-AWEZNQCLSA-N
XLogP2.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
CID 119818367
methyl 2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355407
methyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
CID 119818389
methyl 2-[(3S)-3-[(2-methylfuran-3-carbonyl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 124883948
methyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 119818374
methyl 2-[(3S)-3-[(5-methylfuran-3-carbonyl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 124619867
methyl 2-[3-(3-fluoro-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355452
methyl 2-[3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 119818378
methyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
CID 120937014
methyl 2-[3-[(4-methylpyrimidin-2-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355478
methyl 2-[3-(3-methyl-4-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355451
methyl 2-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355475

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-3-[(3-hydroxyphenyl)methylamino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3S)-3-[(3-hydroxyphenyl)methylamino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate (CID 95786733) is methyl 2-[(3S)-3-[(3-hydroxyphenyl)methylamino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3S)-3-[(3-hydroxyphenyl)methylamino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3S)-3-[(3-hydroxyphenyl)methylamino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate is COC(=O)c1ccsc1N1CC[C@H](NCc2cccc(O)c2)C1=O.
What is the InChIKey of methyl 2-[(3S)-3-[(3-hydroxyphenyl)methylamino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
The InChIKey is YYVJWFNPBYPWDE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-23-17(22)13-6-8-24-16(13)19-7-5-14(15(19)21)18-10-11-3-2-4-12(20)9-11/h2-4,6,8-9,14,18,20H,5,7,10H2,1H3/t14-/m0/s1.
What are the key properties of methyl 2-[(3S)-3-[(3-hydroxyphenyl)methylamino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
methyl 2-[(3S)-3-[(3-hydroxyphenyl)methylamino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-3-[(3-hydroxyphenyl)methylamino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate is sourced from PubChem (CID 95786733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).