3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid

C16H15NO5 — CID 68546183

IUPAC3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid
SMILESCOc1cc(NC(=O)OCc2ccccc2)cc(C(=O)O)c1
InChIInChI=1S/C16H15NO5/c1-21-14-8-12(15(18)19)7-13(9-14)17-16(20)22-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,17,20)(H,18,19)
InChIKeyQMOIZEAFBUIOIG-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.14
Rot. Bonds5

About 3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid

3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid (PubChem CID 68546183) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid
PubChem CID68546183
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid
SMILESCOc1cc(NC(=O)OCc2ccccc2)cc(C(=O)O)c1
InChIInChI=1S/C16H15NO5/c1-21-14-8-12(15(18)19)7-13(9-14)17-16(20)22-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,17,20)(H,18,19)
InChIKeyQMOIZEAFBUIOIG-UHFFFAOYSA-N
XLogP3.14
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid
CID 130535415
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
methyl 3-(methoxymethyl)-5-(phenylmethoxycarbonylamino)benzoate
CID 67441922
benzyl N-(3-methoxynaphthalen-1-yl)carbamate
CID 23023062
benzyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 24643690
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
methyl 3-(2-oxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)benzoate
CID 67438703
3-chloro-5-[4-(phenylmethoxycarbonylamino)phenyl]benzoic acid
CID 53229105
benzyl N-(2-carbamoyl-4,6-dimethoxyphenyl)carbamate
CID 70300379
benzyl N-(3,5-dichloro-4-hydroxyphenyl)carbamate
CID 22048547
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid?
The IUPAC name of 3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid (CID 68546183) is 3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid?
The canonical SMILES for 3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid is COc1cc(NC(=O)OCc2ccccc2)cc(C(=O)O)c1.
What is the InChIKey of 3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid?
The InChIKey is QMOIZEAFBUIOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-21-14-8-12(15(18)19)7-13(9-14)17-16(20)22-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid?
3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid has a molecular weight of 301.30 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 68546183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).