phenylmethoxycarbonylamino 3-methylbenzoate

C16H15NO4 — CID 174511034

IUPACphenylmethoxycarbonylamino 3-methylbenzoate
SMILESCc1cccc(C(=O)ONC(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H15NO4/c1-12-6-5-9-14(10-12)15(18)21-17-16(19)20-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,17,19)
InChIKeyPEXLZJYFWKZASN-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.99
Rot. Bonds3

About phenylmethoxycarbonylamino 3-methylbenzoate

phenylmethoxycarbonylamino 3-methylbenzoate (PubChem CID 174511034) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is phenylmethoxycarbonylamino 3-methylbenzoate.

Molecular Properties

Compound Namephenylmethoxycarbonylamino 3-methylbenzoate
PubChem CID174511034
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Namephenylmethoxycarbonylamino 3-methylbenzoate
SMILESCc1cccc(C(=O)ONC(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H15NO4/c1-12-6-5-9-14(10-12)15(18)21-17-16(19)20-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,17,19)
InChIKeyPEXLZJYFWKZASN-UHFFFAOYSA-N
XLogP2.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-(3-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 101373667
[methyl(phenylmethoxycarbonyl)amino] 3-methylbenzoate
CID 174511037
benzyl 2-[(3-methylbenzoyl)amino]benzoate
CID 956272
benzyl 3,5-dimethylbenzoate
CID 54359872
hydroxymethyl 3-methylbenzoate
CID 54320661
(3-methylphenyl)methyl 3-hydroxybenzoate
CID 44587285
naphthalen-2-ylmethyl 3-methylbenzoate
CID 976134
methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 175662966
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
(4-cyanophenyl)methyl 3-methylbenzoate
CID 2563042
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3-aminobenzoate;methanol
CID 142867139

Frequently Asked Questions

What is the IUPAC name of phenylmethoxycarbonylamino 3-methylbenzoate?
The IUPAC name of phenylmethoxycarbonylamino 3-methylbenzoate (CID 174511034) is phenylmethoxycarbonylamino 3-methylbenzoate.
What is the SMILES notation for phenylmethoxycarbonylamino 3-methylbenzoate?
The canonical SMILES for phenylmethoxycarbonylamino 3-methylbenzoate is Cc1cccc(C(=O)ONC(=O)OCc2ccccc2)c1.
What is the InChIKey of phenylmethoxycarbonylamino 3-methylbenzoate?
The InChIKey is PEXLZJYFWKZASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-12-6-5-9-14(10-12)15(18)21-17-16(19)20-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,17,19).
What are the key properties of phenylmethoxycarbonylamino 3-methylbenzoate?
phenylmethoxycarbonylamino 3-methylbenzoate has a molecular weight of 285.30 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxycarbonylamino 3-methylbenzoate is sourced from PubChem (CID 174511034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).