4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-4-oxobutanoic acid

C13H23NO4 — CID 65117218

IUPAC4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-4-oxobutanoic acid
SMILESCCC1CCC(O)(CNC(=O)CCC(=O)O)CC1
InChIInChI=1S/C13H23NO4/c1-2-10-5-7-13(18,8-6-10)9-14-11(15)3-4-12(16)17/h10,18H,2-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyKVEVPUCEEVXYAP-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.30
Rot. Bonds6

About 4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-4-oxobutanoic acid

4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-4-oxobutanoic acid (PubChem CID 65117218) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-4-oxobutanoic acid
PubChem CID65117218
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-4-oxobutanoic acid
SMILESCCC1CCC(O)(CNC(=O)CCC(=O)O)CC1
InChIInChI=1S/C13H23NO4/c1-2-10-5-7-13(18,8-6-10)9-14-11(15)3-4-12(16)17/h10,18H,2-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyKVEVPUCEEVXYAP-UHFFFAOYSA-N
XLogP1.30
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-3-(propan-2-ylamino)propanamide
CID 65119958
6-amino-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-4-methylhexanamide
CID 65119052
3-amino-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]butanamide
CID 65118910
2-(cyclopentylamino)-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]acetamide
CID 65120006
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 80722817
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2-methylpropanamide
CID 65124264
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]cyclopentanecarboxamide
CID 65121763
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 65123880
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]benzamide
CID 65124263
2-cyclopent-2-en-1-yl-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]acetamide
CID 65121375
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2-piperidin-4-ylsulfanylacetamide
CID 114627683
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2-(tetrazol-1-yl)acetamide
CID 65123925

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-4-oxobutanoic acid (CID 65117218) is 4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-4-oxobutanoic acid is CCC1CCC(O)(CNC(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-4-oxobutanoic acid?
The InChIKey is KVEVPUCEEVXYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-2-10-5-7-13(18,8-6-10)9-14-11(15)3-4-12(16)17/h10,18H,2-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-4-oxobutanoic acid?
4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-4-oxobutanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 65117218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).