ethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoate

C14H25NO4 — CID 62527562

IUPACethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC1(CO)CCCC(C)C1
InChIInChI=1S/C14H25NO4/c1-3-19-13(18)7-6-12(17)15-14(10-16)8-4-5-11(2)9-14/h11,16H,3-10H2,1-2H3,(H,15,17)
InChIKeyKYSWBCMBJGSPBV-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.39
Rot. Bonds6

About ethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoate

ethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoate (PubChem CID 62527562) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is ethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoate
PubChem CID62527562
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nameethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC1(CO)CCCC(C)C1
InChIInChI=1S/C14H25NO4/c1-3-19-13(18)7-6-12(17)15-14(10-16)8-4-5-11(2)9-14/h11,16H,3-10H2,1-2H3,(H,15,17)
InChIKeyKYSWBCMBJGSPBV-UHFFFAOYSA-N
XLogP1.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoate (CID 62527562) is ethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC1(CO)CCCC(C)C1.
What is the InChIKey of ethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoate?
The InChIKey is KYSWBCMBJGSPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-3-19-13(18)7-6-12(17)15-14(10-16)8-4-5-11(2)9-14/h11,16H,3-10H2,1-2H3,(H,15,17).
What are the key properties of ethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoate?
ethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoate has a molecular weight of 271.36 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoate is sourced from PubChem (CID 62527562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).