methyl 2-[methoxycarbonyl(propan-2-yl)amino]benzoate

C13H17NO4 — CID 69003350

IUPACmethyl 2-[methoxycarbonyl(propan-2-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C(=O)OC)C(C)C
InChIInChI=1S/C13H17NO4/c1-9(2)14(13(16)18-4)11-8-6-5-7-10(11)12(15)17-3/h5-9H,1-4H3
InChIKeyUDOTVXKPWYUKKX-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.45
Rot. Bonds3

About methyl 2-[methoxycarbonyl(propan-2-yl)amino]benzoate

methyl 2-[methoxycarbonyl(propan-2-yl)amino]benzoate (PubChem CID 69003350) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 2-[methoxycarbonyl(propan-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[methoxycarbonyl(propan-2-yl)amino]benzoate
PubChem CID69003350
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 2-[methoxycarbonyl(propan-2-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C(=O)OC)C(C)C
InChIInChI=1S/C13H17NO4/c1-9(2)14(13(16)18-4)11-8-6-5-7-10(11)12(15)17-3/h5-9H,1-4H3
InChIKeyUDOTVXKPWYUKKX-UHFFFAOYSA-N
XLogP2.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate
CID 71648199
2-(N-carbamoyl-2-methoxycarbonylanilino)-3-methylbutanoic acid
CID 70351209
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[2-bromopropanoyl(methyl)amino]benzoate
CID 11392410
methyl 2-[[1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]benzoate
CID 62025983
methyl 2-[carbamoyl-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]benzoate
CID 70481332
methyl 2-[chloro(methoxy)amino]benzoate
CID 153305529
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
2-[carboxy(propan-2-yl)amino]benzoic acid
CID 69006407
methyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate
CID 62025985
methyl 2-[2-hydroxybutyl(methyl)amino]benzoate
CID 62028637

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methoxycarbonyl(propan-2-yl)amino]benzoate?
The IUPAC name of methyl 2-[methoxycarbonyl(propan-2-yl)amino]benzoate (CID 69003350) is methyl 2-[methoxycarbonyl(propan-2-yl)amino]benzoate.
What is the SMILES notation for methyl 2-[methoxycarbonyl(propan-2-yl)amino]benzoate?
The canonical SMILES for methyl 2-[methoxycarbonyl(propan-2-yl)amino]benzoate is COC(=O)c1ccccc1N(C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-[methoxycarbonyl(propan-2-yl)amino]benzoate?
The InChIKey is UDOTVXKPWYUKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(2)14(13(16)18-4)11-8-6-5-7-10(11)12(15)17-3/h5-9H,1-4H3.
What are the key properties of methyl 2-[methoxycarbonyl(propan-2-yl)amino]benzoate?
methyl 2-[methoxycarbonyl(propan-2-yl)amino]benzoate has a molecular weight of 251.28 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methoxycarbonyl(propan-2-yl)amino]benzoate is sourced from PubChem (CID 69003350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).