(4-methylcyclohexyl) 4-amino-2-(4-methylcyclohexyl)-4-oxobutanoate

C18H31NO3 — CID 90807124

IUPAC(4-methylcyclohexyl) 4-amino-2-(4-methylcyclohexyl)-4-oxobutanoate
SMILESCC1CCC(OC(=O)C(CC(N)=O)C2CCC(C)CC2)CC1
InChIInChI=1S/C18H31NO3/c1-12-3-7-14(8-4-12)16(11-17(19)20)18(21)22-15-9-5-13(2)6-10-15/h12-16H,3-11H2,1-2H3,(H2,19,20)
InChIKeyUDIBEPXCNIVMQI-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.43
Rot. Bonds5

About (4-methylcyclohexyl) 4-amino-2-(4-methylcyclohexyl)-4-oxobutanoate

(4-methylcyclohexyl) 4-amino-2-(4-methylcyclohexyl)-4-oxobutanoate (PubChem CID 90807124) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is (4-methylcyclohexyl) 4-amino-2-(4-methylcyclohexyl)-4-oxobutanoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 4-amino-2-(4-methylcyclohexyl)-4-oxobutanoate
PubChem CID90807124
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name(4-methylcyclohexyl) 4-amino-2-(4-methylcyclohexyl)-4-oxobutanoate
SMILESCC1CCC(OC(=O)C(CC(N)=O)C2CCC(C)CC2)CC1
InChIInChI=1S/C18H31NO3/c1-12-3-7-14(8-4-12)16(11-17(19)20)18(21)22-15-9-5-13(2)6-10-15/h12-16H,3-11H2,1-2H3,(H2,19,20)
InChIKeyUDIBEPXCNIVMQI-UHFFFAOYSA-N
XLogP3.43
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 4-amino-2-(4-methylcyclohexyl)-4-oxobutanoate?
The IUPAC name of (4-methylcyclohexyl) 4-amino-2-(4-methylcyclohexyl)-4-oxobutanoate (CID 90807124) is (4-methylcyclohexyl) 4-amino-2-(4-methylcyclohexyl)-4-oxobutanoate.
What is the SMILES notation for (4-methylcyclohexyl) 4-amino-2-(4-methylcyclohexyl)-4-oxobutanoate?
The canonical SMILES for (4-methylcyclohexyl) 4-amino-2-(4-methylcyclohexyl)-4-oxobutanoate is CC1CCC(OC(=O)C(CC(N)=O)C2CCC(C)CC2)CC1.
What is the InChIKey of (4-methylcyclohexyl) 4-amino-2-(4-methylcyclohexyl)-4-oxobutanoate?
The InChIKey is UDIBEPXCNIVMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-12-3-7-14(8-4-12)16(11-17(19)20)18(21)22-15-9-5-13(2)6-10-15/h12-16H,3-11H2,1-2H3,(H2,19,20).
What are the key properties of (4-methylcyclohexyl) 4-amino-2-(4-methylcyclohexyl)-4-oxobutanoate?
(4-methylcyclohexyl) 4-amino-2-(4-methylcyclohexyl)-4-oxobutanoate has a molecular weight of 309.45 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 4-amino-2-(4-methylcyclohexyl)-4-oxobutanoate is sourced from PubChem (CID 90807124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).