butyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate

C13H25NO4 — CID 91723028

IUPACbutyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESCCCCOC(=O)C(C(C)C)N(C)C(=O)OCC
InChIInChI=1S/C13H25NO4/c1-6-8-9-18-12(15)11(10(3)4)14(5)13(16)17-7-2/h10-11H,6-9H2,1-5H3
InChIKeyJVKPBCXUKKVLCG-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.44
Rot. Bonds7

About butyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate

butyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate (PubChem CID 91723028) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is butyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namebutyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate
PubChem CID91723028
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Namebutyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESCCCCOC(=O)C(C(C)C)N(C)C(=O)OCC
InChIInChI=1S/C13H25NO4/c1-6-8-9-18-12(15)11(10(3)4)14(5)13(16)17-7-2/h10-11H,6-9H2,1-5H3
InChIKeyJVKPBCXUKKVLCG-UHFFFAOYSA-N
XLogP2.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[acetyl(methyl)amino]-3-methylbutanoate
CID 11019600
ethyl (2S)-2-[acetyl(fluoro)amino]-3-methylbutanoate
CID 101696737
Ethyl 3-methyl-2-(2-oxoazetidin-1-yl)butanoate
CID 12727490
Ethyl 2-[acetyl(methyl)amino]-3-methylbutanoate
CID 15446107
(4S)-N-tert-Butyloxycarbonyl4-isopropyl-1,3-oxazolidin-5-one
CID 10998777
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 11403921
N-((1,1-Dimethylethoxy)carbonyl)-N-(methoxymethyl)-L-isoleucine ethyl ester
CID 12164868
methyl (2S)-2-(dimethylamino)-3-methylbutanoate
CID 14498343
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 101053580
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate
CID 101053581
[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium
CID 87578963
ethyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluoro-3-methylbutanoate
CID 88236409

Frequently Asked Questions

What is the IUPAC name of butyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of butyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate (CID 91723028) is butyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for butyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for butyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate is CCCCOC(=O)C(C(C)C)N(C)C(=O)OCC.
What is the InChIKey of butyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate?
The InChIKey is JVKPBCXUKKVLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-6-8-9-18-12(15)11(10(3)4)14(5)13(16)17-7-2/h10-11H,6-9H2,1-5H3.
What are the key properties of butyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate?
butyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate has a molecular weight of 259.35 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91723028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).