ethyl 1-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate

C21H29N3O4 — CID 7542981

IUPACethyl 1-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)N[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)CC1
InChIInChI=1S/C21H29N3O4/c1-4-28-20(26)16-7-9-23(10-8-16)21(27)22-17-12-19(25)24(13-17)18-6-5-14(2)15(3)11-18/h5-6,11,16-17H,4,7-10,12-13H2,1-3H3,(H,22,27)/t17-/m0/s1
InChIKeyOQGSFFAIQBAMMX-KRWDZBQOSA-N
MW387.48 g/mol
LogP2.39
Rot. Bonds4

About ethyl 1-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate

ethyl 1-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate (PubChem CID 7542981) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 1-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate
PubChem CID7542981
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nameethyl 1-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)N[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)CC1
InChIInChI=1S/C21H29N3O4/c1-4-28-20(26)16-7-9-23(10-8-16)21(27)22-17-12-19(25)24(13-17)18-6-5-14(2)15(3)11-18/h5-6,11,16-17H,4,7-10,12-13H2,1-3H3,(H,22,27)/t17-/m0/s1
InChIKeyOQGSFFAIQBAMMX-KRWDZBQOSA-N
XLogP2.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate
CID 7542980
ethyl 1-[[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate
CID 7546865
N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide
CID 7543031
1-N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1,4-dicarboxamide
CID 7216120
methyl 1-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate
CID 7513661
N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-4-formylpiperazine-1-carboxamide
CID 7543749
N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide
CID 43969541
4-(2-chlorophenyl)-N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 16812468
ethyl (3S)-1-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate
CID 7552106
ethyl (3R)-1-[[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate
CID 7543946
methyl 1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate
CID 43969844
ethyl 4-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
CID 7513689

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate (CID 7542981) is ethyl 1-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)N[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)CC1.
What is the InChIKey of ethyl 1-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate?
The InChIKey is OQGSFFAIQBAMMX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-4-28-20(26)16-7-9-23(10-8-16)21(27)22-17-12-19(25)24(13-17)18-6-5-14(2)15(3)11-18/h5-6,11,16-17H,4,7-10,12-13H2,1-3H3,(H,22,27)/t17-/m0/s1.
What are the key properties of ethyl 1-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate?
ethyl 1-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate is sourced from PubChem (CID 7542981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).