methyl 2-[cyclohexyl(methyl)carbamoyl]butanoate

C13H23NO3 — CID 115187885

IUPACmethyl 2-[cyclohexyl(methyl)carbamoyl]butanoate
SMILESCCC(C(=O)OC)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C13H23NO3/c1-4-11(13(16)17-3)12(15)14(2)10-8-6-5-7-9-10/h10-11H,4-9H2,1-3H3
InChIKeyJSKCGTXMUVNYFU-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.98
Rot. Bonds4

About methyl 2-[cyclohexyl(methyl)carbamoyl]butanoate

methyl 2-[cyclohexyl(methyl)carbamoyl]butanoate (PubChem CID 115187885) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl 2-[cyclohexyl(methyl)carbamoyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[cyclohexyl(methyl)carbamoyl]butanoate
PubChem CID115187885
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl 2-[cyclohexyl(methyl)carbamoyl]butanoate
SMILESCCC(C(=O)OC)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C13H23NO3/c1-4-11(13(16)17-3)12(15)14(2)10-8-6-5-7-9-10/h10-11H,4-9H2,1-3H3
InChIKeyJSKCGTXMUVNYFU-UHFFFAOYSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-cycloheptyl-N-methylbutanamide;hydrochloride
CID 119275217
2-chloro-N-cyclohexyl-N-methylbutanamide
CID 121204557
2-amino-N-cycloheptyl-3-methoxy-N-methylpropanamide
CID 81083505
2-amino-N-cyclooctyl-N-methylpropanamide
CID 83630474
1-cyclooctyl-1-methylurea
CID 126989312
3-amino-N-cyclobutyl-2-methoxy-N-methylpropanamide
CID 106113872
(2S)-2-amino-2-cyclohexyl-N-cyclopentyl-N-methylacetamide
CID 70337102
N-cycloheptyl-N-methyl-2-(methylamino)propanamide
CID 62637285
(2S)-2-amino-N-cyclohexyl-N,3-dimethylbutanamide
CID 61149042
4-amino-N-cyclohexyl-N,2-dimethylbutanamide
CID 80542163
methyl 3-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 60964383
ethyl 2-[[cyclohexyl(methyl)carbamoyl]amino]acetate
CID 43384978

Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyclohexyl(methyl)carbamoyl]butanoate?
The IUPAC name of methyl 2-[cyclohexyl(methyl)carbamoyl]butanoate (CID 115187885) is methyl 2-[cyclohexyl(methyl)carbamoyl]butanoate.
What is the SMILES notation for methyl 2-[cyclohexyl(methyl)carbamoyl]butanoate?
The canonical SMILES for methyl 2-[cyclohexyl(methyl)carbamoyl]butanoate is CCC(C(=O)OC)C(=O)N(C)C1CCCCC1.
What is the InChIKey of methyl 2-[cyclohexyl(methyl)carbamoyl]butanoate?
The InChIKey is JSKCGTXMUVNYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-11(13(16)17-3)12(15)14(2)10-8-6-5-7-9-10/h10-11H,4-9H2,1-3H3.
What are the key properties of methyl 2-[cyclohexyl(methyl)carbamoyl]butanoate?
methyl 2-[cyclohexyl(methyl)carbamoyl]butanoate has a molecular weight of 241.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclohexyl(methyl)carbamoyl]butanoate is sourced from PubChem (CID 115187885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).