[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C19H23ClN2O6 — CID 8957565

IUPAC[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)[C@H]1CC(=O)N(c2cc(Cl)c(OC)cc2OC)C1
InChIInChI=1S/C19H23ClN2O6/c1-5-6-21-18(24)11(2)28-19(25)12-7-17(23)22(10-12)14-8-13(20)15(26-3)9-16(14)27-4/h5,8-9,11-12H,1,6-7,10H2,2-4H3,(H,21,24)/t11-,12+/m1/s1
InChIKeyOZQFXUDSMMKRSK-NEPJUHHUSA-N
MW410.85 g/mol
LogP1.94
Rot. Bonds8

About [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8957565) has the molecular formula C19H23ClN2O6 and a molecular weight of 410.85 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8957565
Molecular FormulaC19H23ClN2O6
Molecular Weight410.85 g/mol
Exact Mass410.12
IUPAC Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)[C@H]1CC(=O)N(c2cc(Cl)c(OC)cc2OC)C1
InChIInChI=1S/C19H23ClN2O6/c1-5-6-21-18(24)11(2)28-19(25)12-7-17(23)22(10-12)14-8-13(20)15(26-3)9-16(14)27-4/h5,8-9,11-12H,1,6-7,10H2,2-4H3,(H,21,24)/t11-,12+/m1/s1
InChIKeyOZQFXUDSMMKRSK-NEPJUHHUSA-N
XLogP1.94
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8577486
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8957560
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 8940900
[2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634702
[2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634684
ethyl (3R)-1-(4-chloro-2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075992
methyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693415
ethyl 2-[[1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate
CID 71844596
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 51968209
(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide
CID 26820068
(3S)-1-(4-chloro-2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 94075985
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8946465

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8957565) is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is C=CCNC(=O)[C@@H](C)OC(=O)[C@H]1CC(=O)N(c2cc(Cl)c(OC)cc2OC)C1.
What is the InChIKey of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is OZQFXUDSMMKRSK-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H23ClN2O6/c1-5-6-21-18(24)11(2)28-19(25)12-7-17(23)22(10-12)14-8-13(20)15(26-3)9-16(14)27-4/h5,8-9,11-12H,1,6-7,10H2,2-4H3,(H,21,24)/t11-,12+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 410.85 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8957565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).