methyl 3-methyl-2-[methyl(pentyl)carbamoyl]butanoate

C13H25NO3 — CID 115188093

IUPACmethyl 3-methyl-2-[methyl(pentyl)carbamoyl]butanoate
SMILESCCCCCN(C)C(=O)C(C(=O)OC)C(C)C
InChIInChI=1S/C13H25NO3/c1-6-7-8-9-14(4)12(15)11(10(2)3)13(16)17-5/h10-11H,6-9H2,1-5H3
InChIKeyPLIALDXGPGQUEL-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.08
Rot. Bonds7

About methyl 3-methyl-2-[methyl(pentyl)carbamoyl]butanoate

methyl 3-methyl-2-[methyl(pentyl)carbamoyl]butanoate (PubChem CID 115188093) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is methyl 3-methyl-2-[methyl(pentyl)carbamoyl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[methyl(pentyl)carbamoyl]butanoate
PubChem CID115188093
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namemethyl 3-methyl-2-[methyl(pentyl)carbamoyl]butanoate
SMILESCCCCCN(C)C(=O)C(C(=O)OC)C(C)C
InChIInChI=1S/C13H25NO3/c1-6-7-8-9-14(4)12(15)11(10(2)3)13(16)17-5/h10-11H,6-9H2,1-5H3
InChIKeyPLIALDXGPGQUEL-UHFFFAOYSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid
CID 115186289
methyl 3-methyl-2-[methyl(4-methylpentyl)carbamoyl]butanoate
CID 115188094
methyl 3-methyl-2-[methyl(3-methylbutyl)carbamoyl]butanoate
CID 115188069
methyl (2S)-2-[methyl(pentyl)amino]propanoate
CID 21097433
N,N'-diheptyl-2-methoxy-N,N'-dimethylpropanediamide
CID 614798
(2R,3S)-2,3-dihydroxy-N-methyl-N-pentylbutanamide
CID 143155247
N,2-dimethyl-3-(methylamino)-N-pentylpropanamide
CID 79195913
2-amino-5-methoxy-N-methyl-N-pentylpentanamide
CID 81082325
methyl N-hexyl-N-methylcarbamate
CID 14923771
3-amino-2-hydroxy-N-methyl-N-pentylpropanamide
CID 115180815
N-butyl-N,2-dimethylpropanamide
CID 21413636
methyl 2-methyl-3-[methyl(octyl)amino]propanoate
CID 62011879

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[methyl(pentyl)carbamoyl]butanoate?
The IUPAC name of methyl 3-methyl-2-[methyl(pentyl)carbamoyl]butanoate (CID 115188093) is methyl 3-methyl-2-[methyl(pentyl)carbamoyl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[methyl(pentyl)carbamoyl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[methyl(pentyl)carbamoyl]butanoate is CCCCCN(C)C(=O)C(C(=O)OC)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[methyl(pentyl)carbamoyl]butanoate?
The InChIKey is PLIALDXGPGQUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-6-7-8-9-14(4)12(15)11(10(2)3)13(16)17-5/h10-11H,6-9H2,1-5H3.
What are the key properties of methyl 3-methyl-2-[methyl(pentyl)carbamoyl]butanoate?
methyl 3-methyl-2-[methyl(pentyl)carbamoyl]butanoate has a molecular weight of 243.35 g/mol, XLogP of 2.08, 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(pentyl)carbamoyl]butanoate is sourced from PubChem (CID 115188093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).