ethyl 2-formamido-3-hydroxy-3-(4-methylcyclohexyl)propanoate

C13H23NO4 — CID 66204905

IUPACethyl 2-formamido-3-hydroxy-3-(4-methylcyclohexyl)propanoate
SMILESCCOC(=O)C(NC=O)C(O)C1CCC(C)CC1
InChIInChI=1S/C13H23NO4/c1-3-18-13(17)11(14-8-15)12(16)10-6-4-9(2)5-7-10/h8-12,16H,3-7H2,1-2H3,(H,14,15)
InChIKeyLUNNTBSAENGWJU-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.85
Rot. Bonds6

About ethyl 2-formamido-3-hydroxy-3-(4-methylcyclohexyl)propanoate

ethyl 2-formamido-3-hydroxy-3-(4-methylcyclohexyl)propanoate (PubChem CID 66204905) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 2-formamido-3-hydroxy-3-(4-methylcyclohexyl)propanoate.

Molecular Properties

Compound Nameethyl 2-formamido-3-hydroxy-3-(4-methylcyclohexyl)propanoate
PubChem CID66204905
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl 2-formamido-3-hydroxy-3-(4-methylcyclohexyl)propanoate
SMILESCCOC(=O)C(NC=O)C(O)C1CCC(C)CC1
InChIInChI=1S/C13H23NO4/c1-3-18-13(17)11(14-8-15)12(16)10-6-4-9(2)5-7-10/h8-12,16H,3-7H2,1-2H3,(H,14,15)
InChIKeyLUNNTBSAENGWJU-UHFFFAOYSA-N
XLogP0.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate
CID 66205924
ethyl 3-(4-tert-butylcyclohexyl)-2-formamido-3-hydroxypropanoate
CID 104576109
ethyl 2-cycloheptyl-2-formamidoacetate
CID 163197902
ethyl 2-formamido-2-(oxan-4-yl)acetate
CID 86612132
ethyl 3-cyclopropyl-2-fluoro-3-hydroxypropanoate
CID 79367296
diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate
CID 55071984
ethyl 3-(3-cyclopropylimidazol-4-yl)-2-formamido-3-hydroxypropanoate
CID 66205925
formohydrazide;1-methyl-4-propan-2-ylcyclohexane
CID 175318505
ethyl 2-[cyclopropyl(hydroxy)methyl]-3-methylbutanoate
CID 62398594
ethyl N-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]carbamate
CID 47030916
ethyl (2S)-2-amino-3,3-dicyclopropylpropanoate
CID 166888475
ethyl 3-(2,4-dimethylphenyl)-2-formamido-3-hydroxypropanoate
CID 66206133

Frequently Asked Questions

What is the IUPAC name of ethyl 2-formamido-3-hydroxy-3-(4-methylcyclohexyl)propanoate?
The IUPAC name of ethyl 2-formamido-3-hydroxy-3-(4-methylcyclohexyl)propanoate (CID 66204905) is ethyl 2-formamido-3-hydroxy-3-(4-methylcyclohexyl)propanoate.
What is the SMILES notation for ethyl 2-formamido-3-hydroxy-3-(4-methylcyclohexyl)propanoate?
The canonical SMILES for ethyl 2-formamido-3-hydroxy-3-(4-methylcyclohexyl)propanoate is CCOC(=O)C(NC=O)C(O)C1CCC(C)CC1.
What is the InChIKey of ethyl 2-formamido-3-hydroxy-3-(4-methylcyclohexyl)propanoate?
The InChIKey is LUNNTBSAENGWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-3-18-13(17)11(14-8-15)12(16)10-6-4-9(2)5-7-10/h8-12,16H,3-7H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-formamido-3-hydroxy-3-(4-methylcyclohexyl)propanoate?
ethyl 2-formamido-3-hydroxy-3-(4-methylcyclohexyl)propanoate has a molecular weight of 257.33 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formamido-3-hydroxy-3-(4-methylcyclohexyl)propanoate is sourced from PubChem (CID 66204905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).