[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate

C21H27N3O6 — CID 55310892

IUPAC[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESCC1CCCCC1NC(=O)NC(=O)COC(=O)CCCn1c(=O)oc2ccccc21
InChIInChI=1S/C21H27N3O6/c1-14-7-2-3-8-15(14)22-20(27)23-18(25)13-29-19(26)11-6-12-24-16-9-4-5-10-17(16)30-21(24)28/h4-5,9-10,14-15H,2-3,6-8,11-13H2,1H3,(H2,22,23,25,27)
InChIKeyCLYPVKAUTOXNBQ-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.32
Rot. Bonds7

About [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate

[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (PubChem CID 55310892) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
PubChem CID55310892
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESCC1CCCCC1NC(=O)NC(=O)COC(=O)CCCn1c(=O)oc2ccccc21
InChIInChI=1S/C21H27N3O6/c1-14-7-2-3-8-15(14)22-20(27)23-18(25)13-29-19(26)11-6-12-24-16-9-4-5-10-17(16)30-21(24)28/h4-5,9-10,14-15H,2-3,6-8,11-13H2,1H3,(H2,22,23,25,27)
InChIKeyCLYPVKAUTOXNBQ-UHFFFAOYSA-N
XLogP2.32
TPSA119.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate with MolForge

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Related Compounds

N-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 7023942
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41250658
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-phenoxyacetate
CID 11920173
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194099
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363122
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41250446
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817230
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8726328
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]acetamide
CID 8986591
(2-benzamido-2-oxoethyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727468
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate
CID 55426217
N-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46612248

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The IUPAC name of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (CID 55310892) is [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The canonical SMILES for [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is CC1CCCCC1NC(=O)NC(=O)COC(=O)CCCn1c(=O)oc2ccccc21.
What is the InChIKey of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The InChIKey is CLYPVKAUTOXNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-14-7-2-3-8-15(14)22-20(27)23-18(25)13-29-19(26)11-6-12-24-16-9-4-5-10-17(16)30-21(24)28/h4-5,9-10,14-15H,2-3,6-8,11-13H2,1H3,(H2,22,23,25,27).
What are the key properties of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate has a molecular weight of 417.46 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is sourced from PubChem (CID 55310892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).