2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate

C20H27Cl2N3O3 — CID 86784110

IUPAC2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(NC2CCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C20H27Cl2N3O3/c1-13(2)12-28-20(27)24-8-5-14(6-9-24)23-18-7-10-25(19(18)26)15-3-4-16(21)17(22)11-15/h3-4,11,13-14,18,23H,5-10,12H2,1-2H3
InChIKeyVXGCKYASIGVDRB-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.95
Rot. Bonds5

About 2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate

2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 86784110) has the molecular formula C20H27Cl2N3O3 and a molecular weight of 428.36 g/mol. Its IUPAC name is 2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate
PubChem CID86784110
Molecular FormulaC20H27Cl2N3O3
Molecular Weight428.36 g/mol
Exact Mass427.14
IUPAC Name2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(NC2CCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C20H27Cl2N3O3/c1-13(2)12-28-20(27)24-8-5-14(6-9-24)23-18-7-10-25(19(18)26)15-3-4-16(21)17(22)11-15/h3-4,11,13-14,18,23H,5-10,12H2,1-2H3
InChIKeyVXGCKYASIGVDRB-UHFFFAOYSA-N
XLogP3.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-3-methoxyphenyl)-3-(cyclopropylamino)pyrrolidin-2-one
CID 107623351
2-methylpropyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 69398316
1-(3,4-dichlorophenyl)-3-(methylamino)pyrrolidin-2-one
CID 54353900
2-methylpropyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 108561064
2-methylpropyl 4-[[(1R,2S)-2-hydroxycyclohexyl]amino]piperidine-1-carboxylate
CID 99851619
2-methylpropyl 4-(2-amino-5-methylanilino)piperidine-1-carboxylate
CID 69132792
2-methylpropyl 4-(propan-2-ylamino)piperidine-1-carboxylate
CID 142781179
1-(4-chloro-3-fluorophenyl)-3-(oxan-4-ylamino)pyrrolidin-2-one
CID 75441668
2-methylpropyl 4-(pyridine-4-carbonylamino)piperidine-1-carboxylate
CID 108562438
2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 69128152
2-amino-N-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methoxypropanamide;hydrochloride
CID 120993763
2-methylpropyl 4-[(2,2-dimethyl-6-oxopiperidin-3-yl)amino]piperidine-1-carboxylate
CID 126799155

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate (CID 86784110) is 2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate is CC(C)COC(=O)N1CCC(NC2CCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1.
What is the InChIKey of 2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is VXGCKYASIGVDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N3O3/c1-13(2)12-28-20(27)24-8-5-14(6-9-24)23-18-7-10-25(19(18)26)15-3-4-16(21)17(22)11-15/h3-4,11,13-14,18,23H,5-10,12H2,1-2H3.
What are the key properties of 2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate?
2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 428.36 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86784110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).