4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid

C19H23NO3 — CID 6990096

IUPAC4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C23CC4C[C@@H](CC[C@@H](C4)C2)C3)cc1
InChIInChI=1S/C19H23NO3/c21-17(22)15-3-5-16(6-4-15)20-18(23)19-9-12-1-2-13(10-19)8-14(7-12)11-19/h3-6,12-14H,1-2,7-11H2,(H,20,23)(H,21,22)/t12-,13+,14?,19?
InChIKeyDXQOHYKEQVEAER-QCDJMGEHSA-N
MW313.40 g/mol
LogP3.93
Rot. Bonds3

About 4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid

4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid (PubChem CID 6990096) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid
PubChem CID6990096
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C23CC4C[C@@H](CC[C@@H](C4)C2)C3)cc1
InChIInChI=1S/C19H23NO3/c21-17(22)15-3-5-16(6-4-15)20-18(23)19-9-12-1-2-13(10-19)8-14(7-12)11-19/h3-6,12-14H,1-2,7-11H2,(H,20,23)(H,21,22)/t12-,13+,14?,19?
InChIKeyDXQOHYKEQVEAER-QCDJMGEHSA-N
XLogP3.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,6R)-N-(4-methylphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 762997
N-(4-acetylphenyl)adamantane-1-carboxamide
CID 2836424
N-(4-formylphenyl)adamantane-1-carboxamide
CID 106912217
N-(4-formamidophenyl)adamantane-1-carboxamide
CID 168653489
N-(4-ethoxyphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 4231601
N-[4-(morpholine-4-carbonyl)phenyl]adamantane-1-carboxamide
CID 3152021
4-[4-(adamantane-1-carbonylamino)phenyl]-4-hydroxyiminobutanoic acid
CID 74014503
N-(4-trimethylsilylphenyl)adamantane-1-carboxamide
CID 171577278
N-[4-[(1-ethylpiperidin-4-yl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 30134734
3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid
CID 23888644
N-[4-(butanoylamino)phenyl]adamantane-1-carboxamide
CID 54787349
N-[4-[ethyl(phenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 54787600

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid (CID 6990096) is 4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C23CC4C[C@@H](CC[C@@H](C4)C2)C3)cc1.
What is the InChIKey of 4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid?
The InChIKey is DXQOHYKEQVEAER-QCDJMGEHSA-N. The full InChI is InChI=1S/C19H23NO3/c21-17(22)15-3-5-16(6-4-15)20-18(23)19-9-12-1-2-13(10-19)8-14(7-12)11-19/h3-6,12-14H,1-2,7-11H2,(H,20,23)(H,21,22)/t12-,13+,14?,19?.
What are the key properties of 4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid?
4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid has a molecular weight of 313.40 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 6990096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).