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

C12H23NO4 — CID 155456106

IUPACethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylpentanoate
SMILESCCOC(=O)C(C(C)CC)N(C)C(=O)OCC
InChIInChI=1S/C12H23NO4/c1-6-9(4)10(11(14)16-7-2)13(5)12(15)17-8-3/h9-10H,6-8H2,1-5H3
InChIKeyWDLLLPZMFUQEMP-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.05
Rot. Bonds6

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

ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylpentanoate (PubChem CID 155456106) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylpentanoate
PubChem CID155456106
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylpentanoate
SMILESCCOC(=O)C(C(C)CC)N(C)C(=O)OCC
InChIInChI=1S/C12H23NO4/c1-6-9(4)10(11(14)16-7-2)13(5)12(15)17-8-3/h9-10H,6-8H2,1-5H3
InChIKeyWDLLLPZMFUQEMP-UHFFFAOYSA-N
XLogP2.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2,3-bis(dimethylamino)butanedioate
CID 13493507
heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
CID 91723049
3-[ethoxycarbonyl(methyl)amino]butanoic acid
CID 175076556
ethyl N-(1-chlorobutan-2-yl)-N-methylcarbamate
CID 54188517
ethyl 2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate
CID 134323288
3-[ethoxycarbonyl(methyl)amino]-2-methylbutanoic acid
CID 175073944
ethyl (2S)-2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate
CID 134323287
butyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoate
CID 89359571
ethyl 2,3-dimethylpentanoate
CID 55255239
triethyl 2-(dimethylamino)ethane-1,1,2-tricarboxylate
CID 134927138
ethyl 2-[3-hydroxypropanoyl(methyl)amino]-3-methylbutanoate
CID 168971540
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylpentanoate?
The IUPAC name of ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylpentanoate (CID 155456106) is ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylpentanoate.
What is the SMILES notation for ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylpentanoate?
The canonical SMILES for ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylpentanoate is CCOC(=O)C(C(C)CC)N(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylpentanoate?
The InChIKey is WDLLLPZMFUQEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-6-9(4)10(11(14)16-7-2)13(5)12(15)17-8-3/h9-10H,6-8H2,1-5H3.
What are the key properties of ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylpentanoate?
ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylpentanoate has a molecular weight of 245.32 g/mol, XLogP of 2.05, 6 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-methylpentanoate is sourced from PubChem (CID 155456106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).