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

C11H21NO4 — CID 91723029

IUPACethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)N(C)C(=O)OCC
InChIInChI=1S/C11H21NO4/c1-6-15-10(13)9(8(3)4)12(5)11(14)16-7-2/h8-9H,6-7H2,1-5H3
InChIKeySMEPCYQANVYNRR-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.66
Rot. Bonds5

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

ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate (PubChem CID 91723029) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate
PubChem CID91723029
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nameethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)N(C)C(=O)OCC
InChIInChI=1S/C11H21NO4/c1-6-15-10(13)9(8(3)4)12(5)11(14)16-7-2/h8-9H,6-7H2,1-5H3
InChIKeySMEPCYQANVYNRR-UHFFFAOYSA-N
XLogP1.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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 ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate (CID 91723029) is ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate is CCOC(=O)C(C(C)C)N(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate?
The InChIKey is SMEPCYQANVYNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-6-15-10(13)9(8(3)4)12(5)11(14)16-7-2/h8-9H,6-7H2,1-5H3.
What are the key properties of ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate?
ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate has a molecular weight of 231.29 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91723029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).