[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C20H27N3O6 — CID 9473230

IUPAC[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)N2CCC(C(N)=O)CC2)c1
InChIInChI=1S/C20H27N3O6/c1-20(2,3)29-19(27)22-15-6-4-5-14(11-15)18(26)28-12-16(24)23-9-7-13(8-10-23)17(21)25/h4-6,11,13H,7-10,12H2,1-3H3,(H2,21,25)(H,22,27)
InChIKeyPHUGMPBFQHWTBP-UHFFFAOYSA-N
MW405.45 g/mol
LogP1.91
Rot. Bonds5

About [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 9473230) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID9473230
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)N2CCC(C(N)=O)CC2)c1
InChIInChI=1S/C20H27N3O6/c1-20(2,3)29-19(27)22-15-6-4-5-14(11-15)18(26)28-12-16(24)23-9-7-13(8-10-23)17(21)25/h4-6,11,13H,7-10,12H2,1-3H3,(H2,21,25)(H,22,27)
InChIKeyPHUGMPBFQHWTBP-UHFFFAOYSA-N
XLogP1.91
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520965
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520859
[2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate
CID 17397284
[2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520707
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 8012097
tert-butyl N-[3-[4-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl]carbamate
CID 55904279
tert-butyl N-[3-(pyrrolidine-1-carbonyl)phenyl]carbamate
CID 24540087
[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27803985
tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate
CID 60559054
tert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate
CID 60552319
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521086
[2-(4-acetamidophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520958

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 9473230) is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)N2CCC(C(N)=O)CC2)c1.
What is the InChIKey of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is PHUGMPBFQHWTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-20(2,3)29-19(27)22-15-6-4-5-14(11-15)18(26)28-12-16(24)23-9-7-13(8-10-23)17(21)25/h4-6,11,13H,7-10,12H2,1-3H3,(H2,21,25)(H,22,27).
What are the key properties of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 405.45 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 9473230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).