[2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C18H21ClN2O6 — CID 8634702

IUPAC[2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cc(OC)c(N2C[C@@H](C(=O)OCC(=O)NC3CC3)CC2=O)cc1Cl
InChIInChI=1S/C18H21ClN2O6/c1-25-14-7-15(26-2)13(6-12(14)19)21-8-10(5-17(21)23)18(24)27-9-16(22)20-11-3-4-11/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,20,22)/t10-/m0/s1
InChIKeyNIGDMZLOHLLUPS-JTQLQIEISA-N
MW396.83 g/mol
LogP1.53
Rot. Bonds7

About [2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8634702) has the molecular formula C18H21ClN2O6 and a molecular weight of 396.83 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8634702
Molecular FormulaC18H21ClN2O6
Molecular Weight396.83 g/mol
Exact Mass396.11
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cc(OC)c(N2C[C@@H](C(=O)OCC(=O)NC3CC3)CC2=O)cc1Cl
InChIInChI=1S/C18H21ClN2O6/c1-25-14-7-15(26-2)13(6-12(14)19)21-8-10(5-17(21)23)18(24)27-9-16(22)20-11-3-4-11/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,20,22)/t10-/m0/s1
InChIKeyNIGDMZLOHLLUPS-JTQLQIEISA-N
XLogP1.53
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[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
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7543266
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634453
(6-chloro-3-pyridinyl)methyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 43050899
methyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693415
(3S)-1-(4-chloro-2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 94075985
[2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 38248101
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725335
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8588917
[2-(cycloheptylamino)-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466578
ethyl 2-[[1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate
CID 71844596

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8634702) is [2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1cc(OC)c(N2C[C@@H](C(=O)OCC(=O)NC3CC3)CC2=O)cc1Cl.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NIGDMZLOHLLUPS-JTQLQIEISA-N. The full InChI is InChI=1S/C18H21ClN2O6/c1-25-14-7-15(26-2)13(6-12(14)19)21-8-10(5-17(21)23)18(24)27-9-16(22)20-11-3-4-11/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,20,22)/t10-/m0/s1.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 396.83 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8634702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).