methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate

C16H16N2O4 — CID 146261827

IUPACmethyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)OCc2ccccc2)c(N)c1
InChIInChI=1S/C16H16N2O4/c1-21-15(19)12-7-8-14(13(17)9-12)18-16(20)22-10-11-5-3-2-4-6-11/h2-9H,10,17H2,1H3,(H,18,20)
InChIKeyHLNMQYIODOUCNX-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.80
Rot. Bonds4

About methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate

methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate (PubChem CID 146261827) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
PubChem CID146261827
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Namemethyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)OCc2ccccc2)c(N)c1
InChIInChI=1S/C16H16N2O4/c1-21-15(19)12-7-8-14(13(17)9-12)18-16(20)22-10-11-5-3-2-4-6-11/h2-9H,10,17H2,1H3,(H,18,20)
InChIKeyHLNMQYIODOUCNX-UHFFFAOYSA-N
XLogP2.80
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-amino-4-hydrazinylbenzoate
CID 67596357
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 3-(methoxymethyl)-5-(phenylmethoxycarbonylamino)benzoate
CID 67441922
methyl 3-amino-4-(furan-2-carbonylamino)benzoate
CID 110481051
4-fluoro-3-(phenylmethoxycarbonylamino)benzoic acid
CID 60827338
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
3-amino-4-(ethoxycarbonylamino)benzoic acid
CID 63117054
3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid
CID 118536103
methyl 3-amino-4-(3-methoxypropanoylamino)benzoate
CID 110480525
methyl 3-amino-4-(2-ethylbutanoylamino)benzoate
CID 110481379
methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 175662966
5-amino-2-chloro-4-(phenylmethoxycarbonylamino)benzoic acid
CID 20636250

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate?
The IUPAC name of methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate (CID 146261827) is methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate.
What is the SMILES notation for methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate?
The canonical SMILES for methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate is COC(=O)c1ccc(NC(=O)OCc2ccccc2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate?
The InChIKey is HLNMQYIODOUCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-21-15(19)12-7-8-14(13(17)9-12)18-16(20)22-10-11-5-3-2-4-6-11/h2-9H,10,17H2,1H3,(H,18,20).
What are the key properties of methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate?
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate has a molecular weight of 300.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate is sourced from PubChem (CID 146261827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).