methyl 3-methyl-2-[methyl(4-methylpentyl)carbamoyl]butanoate

C14H27NO3 — CID 115188094

IUPACmethyl 3-methyl-2-[methyl(4-methylpentyl)carbamoyl]butanoate
SMILESCOC(=O)C(C(=O)N(C)CCCC(C)C)C(C)C
InChIInChI=1S/C14H27NO3/c1-10(2)8-7-9-15(5)13(16)12(11(3)4)14(17)18-6/h10-12H,7-9H2,1-6H3
InChIKeyGUGIHUIFOKGDOT-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.33
Rot. Bonds7

About methyl 3-methyl-2-[methyl(4-methylpentyl)carbamoyl]butanoate

methyl 3-methyl-2-[methyl(4-methylpentyl)carbamoyl]butanoate (PubChem CID 115188094) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is methyl 3-methyl-2-[methyl(4-methylpentyl)carbamoyl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[methyl(4-methylpentyl)carbamoyl]butanoate
PubChem CID115188094
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Namemethyl 3-methyl-2-[methyl(4-methylpentyl)carbamoyl]butanoate
SMILESCOC(=O)C(C(=O)N(C)CCCC(C)C)C(C)C
InChIInChI=1S/C14H27NO3/c1-10(2)8-7-9-15(5)13(16)12(11(3)4)14(17)18-6/h10-12H,7-9H2,1-6H3
InChIKeyGUGIHUIFOKGDOT-UHFFFAOYSA-N
XLogP2.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.33
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

methyl 3-methyl-2-[methyl(3-methylbutyl)carbamoyl]butanoate
CID 115188069
methyl 3-methyl-2-[methyl(pentyl)carbamoyl]butanoate
CID 115188093
methyl 2-methyl-3-[methyl(4-methylpentyl)amino]propanoate
CID 83160882
2-amino-3-[methyl(4-methylpentyl)amino]-3-oxopropanoic acid
CID 115179489
N-methyl-N-(4-methylpentyl)acetamide
CID 115191246
N,2-dimethyl-N-(8-methylnonyl)propanamide
CID 161045695
3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid
CID 115186289
methyl 2,2-dimethyl-3-[methyl(4-methylpentyl)amino]-3-oxopropanoate
CID 115174897
N-methyl-2-(methylaminomethyl)-N-(4-methylpentyl)butanamide
CID 115188981
3-[methyl(4-methylpentyl)amino]-3-oxopropanoic acid
CID 115163571
N-(3-amino-4-methylpentyl)-2-methoxy-N-methylpropanamide
CID 115737860
methyl (2S)-2,6-dimethylheptanoate
CID 54536148

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[methyl(4-methylpentyl)carbamoyl]butanoate?
The IUPAC name of methyl 3-methyl-2-[methyl(4-methylpentyl)carbamoyl]butanoate (CID 115188094) is methyl 3-methyl-2-[methyl(4-methylpentyl)carbamoyl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[methyl(4-methylpentyl)carbamoyl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[methyl(4-methylpentyl)carbamoyl]butanoate is COC(=O)C(C(=O)N(C)CCCC(C)C)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[methyl(4-methylpentyl)carbamoyl]butanoate?
The InChIKey is GUGIHUIFOKGDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-10(2)8-7-9-15(5)13(16)12(11(3)4)14(17)18-6/h10-12H,7-9H2,1-6H3.
What are the key properties of methyl 3-methyl-2-[methyl(4-methylpentyl)carbamoyl]butanoate?
methyl 3-methyl-2-[methyl(4-methylpentyl)carbamoyl]butanoate has a molecular weight of 257.37 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[methyl(4-methylpentyl)carbamoyl]butanoate is sourced from PubChem (CID 115188094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).