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

C13H25NO3 — CID 115188069

IUPACmethyl 3-methyl-2-[methyl(3-methylbutyl)carbamoyl]butanoate
SMILESCOC(=O)C(C(=O)N(C)CCC(C)C)C(C)C
InChIInChI=1S/C13H25NO3/c1-9(2)7-8-14(5)12(15)11(10(3)4)13(16)17-6/h9-11H,7-8H2,1-6H3
InChIKeyHBQXOQDBMPDWJV-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.94
Rot. Bonds6

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

methyl 3-methyl-2-[methyl(3-methylbutyl)carbamoyl]butanoate (PubChem CID 115188069) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is methyl 3-methyl-2-[methyl(3-methylbutyl)carbamoyl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[methyl(3-methylbutyl)carbamoyl]butanoate
PubChem CID115188069
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namemethyl 3-methyl-2-[methyl(3-methylbutyl)carbamoyl]butanoate
SMILESCOC(=O)C(C(=O)N(C)CCC(C)C)C(C)C
InChIInChI=1S/C13H25NO3/c1-9(2)7-8-14(5)12(15)11(10(3)4)13(16)17-6/h9-11H,7-8H2,1-6H3
InChIKeyHBQXOQDBMPDWJV-UHFFFAOYSA-N
XLogP1.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.94
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(4-methylpentyl)carbamoyl]butanoate
CID 115188094
methyl 3-methyl-2-[methyl(pentyl)carbamoyl]butanoate
CID 115188093
N-(3-amino-4-methylpentyl)-2-methoxy-N-methylpropanamide
CID 115737860
2-amino-N-methyl-N-(3-methylbutyl)pentanamide
CID 60963800
3-chloro-N,2-dimethyl-N-(3-methylbutyl)propanamide
CID 62728337
methyl 3-methyl-2-[methyl(thiophen-2-ylmethyl)carbamoyl]butanoate
CID 115188071
ethane;ethyl N-methyl-N-(3-methylbutyl)carbamate
CID 168940776
3-methyl-4-[methyl(3-methylbutyl)amino]-4-oxobutanoic acid
CID 115164617
methyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate
CID 115188075
(2S)-2-amino-N-methyl-N-(3-methylbutyl)-4-methylsulfanylbutanamide
CID 61165499
methyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate
CID 114011184
N-(3-amino-4-methylpentyl)-2-(carbamoylamino)-N-methylpropanamide
CID 119658379

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[methyl(3-methylbutyl)carbamoyl]butanoate?
The IUPAC name of methyl 3-methyl-2-[methyl(3-methylbutyl)carbamoyl]butanoate (CID 115188069) is methyl 3-methyl-2-[methyl(3-methylbutyl)carbamoyl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[methyl(3-methylbutyl)carbamoyl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[methyl(3-methylbutyl)carbamoyl]butanoate is COC(=O)C(C(=O)N(C)CCC(C)C)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[methyl(3-methylbutyl)carbamoyl]butanoate?
The InChIKey is HBQXOQDBMPDWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-9(2)7-8-14(5)12(15)11(10(3)4)13(16)17-6/h9-11H,7-8H2,1-6H3.
What are the key properties of methyl 3-methyl-2-[methyl(3-methylbutyl)carbamoyl]butanoate?
methyl 3-methyl-2-[methyl(3-methylbutyl)carbamoyl]butanoate has a molecular weight of 243.35 g/mol, XLogP of 1.94, 6 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(3-methylbutyl)carbamoyl]butanoate is sourced from PubChem (CID 115188069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).