[4-(1,3-benzoxazol-2-yl)-4-oxobutyl] N-(cyclohexylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate

C25H33N3O5 — CID 91348852

IUPAC[4-(1,3-benzoxazol-2-yl)-4-oxobutyl] N-(cyclohexylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate
SMILESO=C(CCCOC(=O)N(CC(=O)N1CCCC1)CC1CCCCC1)c1nc2ccccc2o1
InChIInChI=1S/C25H33N3O5/c29-21(24-26-20-11-4-5-13-22(20)33-24)12-8-16-32-25(31)28(17-19-9-2-1-3-10-19)18-23(30)27-14-6-7-15-27/h4-5,11,13,19H,1-3,6-10,12,14-18H2
InChIKeyYNRLBQDKRPSWOD-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.43
Rot. Bonds9

About [4-(1,3-benzoxazol-2-yl)-4-oxobutyl] N-(cyclohexylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate

[4-(1,3-benzoxazol-2-yl)-4-oxobutyl] N-(cyclohexylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate (PubChem CID 91348852) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)-4-oxobutyl] N-(cyclohexylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)-4-oxobutyl] N-(cyclohexylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate
PubChem CID91348852
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Name[4-(1,3-benzoxazol-2-yl)-4-oxobutyl] N-(cyclohexylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate
SMILESO=C(CCCOC(=O)N(CC(=O)N1CCCC1)CC1CCCCC1)c1nc2ccccc2o1
InChIInChI=1S/C25H33N3O5/c29-21(24-26-20-11-4-5-13-22(20)33-24)12-8-16-32-25(31)28(17-19-9-2-1-3-10-19)18-23(30)27-14-6-7-15-27/h4-5,11,13,19H,1-3,6-10,12,14-18H2
InChIKeyYNRLBQDKRPSWOD-UHFFFAOYSA-N
XLogP4.43
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 68893003
4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one
CID 173180639
ethane;methylcyclohexane;(2-oxo-2-piperidin-1-ylethyl) N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamate
CID 143134062
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 12701949
3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 60562732
(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 58649556
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride
CID 119879851
1-N'-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]cyclohexane-1,1-dicarboxamide
CID 70120632
[(2S)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] N-[(1S)-2-(1,3-benzoxazol-2-yl)cyclopropyl]-N-(2-oxoethyl)carbamate
CID 89249631
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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)-4-oxobutyl] N-(cyclohexylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)-4-oxobutyl] N-(cyclohexylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate (CID 91348852) is [4-(1,3-benzoxazol-2-yl)-4-oxobutyl] N-(cyclohexylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)-4-oxobutyl] N-(cyclohexylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)-4-oxobutyl] N-(cyclohexylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate is O=C(CCCOC(=O)N(CC(=O)N1CCCC1)CC1CCCCC1)c1nc2ccccc2o1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)-4-oxobutyl] N-(cyclohexylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate?
The InChIKey is YNRLBQDKRPSWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c29-21(24-26-20-11-4-5-13-22(20)33-24)12-8-16-32-25(31)28(17-19-9-2-1-3-10-19)18-23(30)27-14-6-7-15-27/h4-5,11,13,19H,1-3,6-10,12,14-18H2.
What are the key properties of [4-(1,3-benzoxazol-2-yl)-4-oxobutyl] N-(cyclohexylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate?
[4-(1,3-benzoxazol-2-yl)-4-oxobutyl] N-(cyclohexylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate has a molecular weight of 455.56 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)-4-oxobutyl] N-(cyclohexylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate is sourced from PubChem (CID 91348852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).