ethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate

C16H23NO4 — CID 134521705

IUPACethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate
SMILESCCOC(=O)C(C)C(C)N(C(=O)OCC)c1ccccc1
InChIInChI=1S/C16H23NO4/c1-5-20-15(18)12(3)13(4)17(16(19)21-6-2)14-10-8-7-9-11-14/h7-13H,5-6H2,1-4H3
InChIKeyJOCMXRGKXGCNJU-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.24
Rot. Bonds6

About ethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate

ethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate (PubChem CID 134521705) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is ethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate
PubChem CID134521705
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nameethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate
SMILESCCOC(=O)C(C)C(C)N(C(=O)OCC)c1ccccc1
InChIInChI=1S/C16H23NO4/c1-5-20-15(18)12(3)13(4)17(16(19)21-6-2)14-10-8-7-9-11-14/h7-13H,5-6H2,1-4H3
InChIKeyJOCMXRGKXGCNJU-UHFFFAOYSA-N
XLogP3.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propyl N-phenyl-N-propan-2-ylcarbamate
CID 71384708
ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate
CID 162687102
diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate
CID 135072806
ethyl (2S,3R)-3-benzamido-2-methylbutanoate
CID 162414540
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl N,N-diphenylcarbamate;isocyanic acid
CID 87547778
[(N-carboxyanilino)-(N-propoxycarbonylanilino)methyl]-phenylcarbamic acid
CID 139823200
ethyl N-carbonochloridoyl-N-phenylcarbamate
CID 54098046
ethyl N-(2-aminoacetyl)-N-phenylcarbamate
CID 174322881
ethyl (2R,3S)-3-amino-2-methyl-3-phenylpropanoate
CID 142202479
ethyl N-(4-fluorophenyl)-N-propan-2-ylcarbamate
CID 117061413
ethyl N-(6-methylheptyl)-N-phenylcarbamate
CID 163979854

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate?
The IUPAC name of ethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate (CID 134521705) is ethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate.
What is the SMILES notation for ethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate?
The canonical SMILES for ethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate is CCOC(=O)C(C)C(C)N(C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate?
The InChIKey is JOCMXRGKXGCNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-20-15(18)12(3)13(4)17(16(19)21-6-2)14-10-8-7-9-11-14/h7-13H,5-6H2,1-4H3.
What are the key properties of ethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate?
ethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate has a molecular weight of 293.36 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate is sourced from PubChem (CID 134521705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).