ethyl 4-(dicyclohexylamino)-4-oxobutanoate

C18H31NO3 — CID 91713394

IUPACethyl 4-(dicyclohexylamino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C18H31NO3/c1-2-22-18(21)14-13-17(20)19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h15-16H,2-14H2,1H3
InChIKeyNOPPYYBJKRDNQD-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.82
Rot. Bonds6

About ethyl 4-(dicyclohexylamino)-4-oxobutanoate

ethyl 4-(dicyclohexylamino)-4-oxobutanoate (PubChem CID 91713394) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is ethyl 4-(dicyclohexylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(dicyclohexylamino)-4-oxobutanoate
PubChem CID91713394
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Nameethyl 4-(dicyclohexylamino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C18H31NO3/c1-2-22-18(21)14-13-17(20)19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h15-16H,2-14H2,1H3
InChIKeyNOPPYYBJKRDNQD-UHFFFAOYSA-N
XLogP3.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Dicyclohexylamino)-4-oxobutanoic acid
CID 586586
Methyl 4-[cyclohexyl(methyl)amino]-3-fluoro-3-methyl-4-oxobutanoate
CID 161884240
4-[Cyclohexyl(methyl)amino]-4-oxobutanoate
CID 6993050
4-(Dicyclohexylamino)-4-oxobutanoate
CID 40784781
2-[(Dicyclohexylcarbamoyl)-methyl]-malonic acid, diethyl ester
CID 544224
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(dicyclohexylamino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(dicyclohexylamino)-4-oxobutanoate (CID 91713394) is ethyl 4-(dicyclohexylamino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(dicyclohexylamino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(dicyclohexylamino)-4-oxobutanoate is CCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of ethyl 4-(dicyclohexylamino)-4-oxobutanoate?
The InChIKey is NOPPYYBJKRDNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-2-22-18(21)14-13-17(20)19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h15-16H,2-14H2,1H3.
What are the key properties of ethyl 4-(dicyclohexylamino)-4-oxobutanoate?
ethyl 4-(dicyclohexylamino)-4-oxobutanoate has a molecular weight of 309.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dicyclohexylamino)-4-oxobutanoate is sourced from PubChem (CID 91713394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).