methyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate

C14H17NO5 — CID 70472077

IUPACmethyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate
SMILESCCCCOC(=O)Nc1ccccc1C(=O)C(=O)OC
InChIInChI=1S/C14H17NO5/c1-3-4-9-20-14(18)15-11-8-6-5-7-10(11)12(16)13(17)19-2/h5-8H,3-4,9H2,1-2H3,(H,15,18)
InChIKeyDGJRXNCEGBMBQI-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.39
Rot. Bonds6

About methyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate

methyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate (PubChem CID 70472077) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate
PubChem CID70472077
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate
SMILESCCCCOC(=O)Nc1ccccc1C(=O)C(=O)OC
InChIInChI=1S/C14H17NO5/c1-3-4-9-20-14(18)15-11-8-6-5-7-10(11)12(16)13(17)19-2/h5-8H,3-4,9H2,1-2H3,(H,15,18)
InChIKeyDGJRXNCEGBMBQI-UHFFFAOYSA-N
XLogP2.39
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate
CID 108745812
butyl N-(2-sulfamoylphenyl)carbamate
CID 140550140
butyl N-[2-(4-methylanilino)phenyl]carbamate
CID 108745026
3-(decoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000845
3-[2-(butoxycarbonylamino)phenyl]propanoic acid
CID 70037125
butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 141353878
pentyl N-(2,3-dimethylphenyl)carbamate
CID 67224128
butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate
CID 108514572
dibutyl benzene-1,2-dicarboxylate
CID 69108201
[2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate
CID 150090664
butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate
CID 108886349
methyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate
CID 139715263

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate?
The IUPAC name of methyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate (CID 70472077) is methyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate is CCCCOC(=O)Nc1ccccc1C(=O)C(=O)OC.
What is the InChIKey of methyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate?
The InChIKey is DGJRXNCEGBMBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-3-4-9-20-14(18)15-11-8-6-5-7-10(11)12(16)13(17)19-2/h5-8H,3-4,9H2,1-2H3,(H,15,18).
What are the key properties of methyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate?
methyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate has a molecular weight of 279.29 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate is sourced from PubChem (CID 70472077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).