2-methylpropyl 4-(dicyclohexylamino)-4-oxobutanoate

C20H35NO3 — CID 91701093

IUPAC2-methylpropyl 4-(dicyclohexylamino)-4-oxobutanoate
SMILESCC(C)COC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C20H35NO3/c1-16(2)15-24-20(23)14-13-19(22)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h16-18H,3-15H2,1-2H3
InChIKeyNBQMCKDLDMHJFV-UHFFFAOYSA-N
MW337.50 g/mol
LogP4.46
Rot. Bonds7

About 2-methylpropyl 4-(dicyclohexylamino)-4-oxobutanoate

2-methylpropyl 4-(dicyclohexylamino)-4-oxobutanoate (PubChem CID 91701093) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is 2-methylpropyl 4-(dicyclohexylamino)-4-oxobutanoate.

Molecular Properties

Compound Name2-methylpropyl 4-(dicyclohexylamino)-4-oxobutanoate
PubChem CID91701093
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name2-methylpropyl 4-(dicyclohexylamino)-4-oxobutanoate
SMILESCC(C)COC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C20H35NO3/c1-16(2)15-24-20(23)14-13-19(22)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h16-18H,3-15H2,1-2H3
InChIKeyNBQMCKDLDMHJFV-UHFFFAOYSA-N
XLogP4.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Dicyclohexylamino)-4-oxobutanoate
CID 40784781
2-[(Dicyclohexylcarbamoyl)-methyl]-malonic acid, diethyl ester
CID 544224
Succinic acid, monoamide, N,N-dioctyl-, isobutyl ester
CID 91693379
Succinic acid, monoamide, N,N-dicyclohexyl-, isohexyl ester
CID 91701056
Succinic acid, monoamide, N,N-dicyclohexyl-, hexyl ester
CID 91701072
Succinic acid, monoamide, N,N-dicyclohexyl-, octyl ester
CID 91701073
Succinic acid, monoamide, N,N-dicyclohexyl-, nonyl ester
CID 91701074
Succinic acid, monoamide, N,N-dicyclohexyl-, decyl ester
CID 91701075
Succinic acid, monoamide, N,N-dicyclohexyl-, undecyl ester
CID 91701076
Succinic acid, monoamide, N,N-dicyclohexyl-, dodecyl ester
CID 91701077
Succinic acid, monoamide, N,N-dihexyl-, isobutyl ester
CID 91701687
Succinic acid, monoamide, N,N-diheptyl-, isobutyl ester
CID 91701696

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(dicyclohexylamino)-4-oxobutanoate?
The IUPAC name of 2-methylpropyl 4-(dicyclohexylamino)-4-oxobutanoate (CID 91701093) is 2-methylpropyl 4-(dicyclohexylamino)-4-oxobutanoate.
What is the SMILES notation for 2-methylpropyl 4-(dicyclohexylamino)-4-oxobutanoate?
The canonical SMILES for 2-methylpropyl 4-(dicyclohexylamino)-4-oxobutanoate is CC(C)COC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2-methylpropyl 4-(dicyclohexylamino)-4-oxobutanoate?
The InChIKey is NBQMCKDLDMHJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO3/c1-16(2)15-24-20(23)14-13-19(22)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h16-18H,3-15H2,1-2H3.
What are the key properties of 2-methylpropyl 4-(dicyclohexylamino)-4-oxobutanoate?
2-methylpropyl 4-(dicyclohexylamino)-4-oxobutanoate has a molecular weight of 337.50 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(dicyclohexylamino)-4-oxobutanoate is sourced from PubChem (CID 91701093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).