2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid

C15H18N2O4 — CID 115412194

IUPAC2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)N2CC3CCC2C3)c1
InChIInChI=1S/C15H18N2O4/c1-21-11-4-5-12(14(18)19)13(7-11)16-15(20)17-8-9-2-3-10(17)6-9/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyOREXBWIZNCBVBW-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.41
Rot. Bonds3

About 2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid

2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid (PubChem CID 115412194) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid
PubChem CID115412194
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)N2CC3CCC2C3)c1
InChIInChI=1S/C15H18N2O4/c1-21-11-4-5-12(14(18)19)13(7-11)16-15(20)17-8-9-2-3-10(17)6-9/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyOREXBWIZNCBVBW-UHFFFAOYSA-N
XLogP2.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-methoxybenzoic acid
CID 115412224
4-methoxy-2-(pyrrolidine-1-carbonylamino)benzoic acid
CID 113304995
4-methoxy-2-[(3-methylthiomorpholine-4-carbonyl)amino]benzoic acid
CID 115412284
2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid
CID 115411168
4-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 115411987
2-(cyclopropylcarbamoylamino)-4-methoxybenzoic acid
CID 113304992
2-[[cyclopropyl(propyl)carbamoyl]amino]-4-methoxybenzoic acid
CID 115412060
(1S,4S)-N-(4-bromo-3-methoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 98345787
2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-methoxybenzoic acid
CID 114631791
2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid
CID 115411151
N-[2-(2-phenoxyethoxy)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156607656
N-methoxy-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 130614903

Frequently Asked Questions

What is the IUPAC name of 2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid?
The IUPAC name of 2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid (CID 115412194) is 2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid.
What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid?
The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(NC(=O)N2CC3CCC2C3)c1.
What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid?
The InChIKey is OREXBWIZNCBVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-21-11-4-5-12(14(18)19)13(7-11)16-15(20)17-8-9-2-3-10(17)6-9/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid?
2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid is sourced from PubChem (CID 115412194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).