4-aminobenzoic acid;(1R,2R,3R,4S)-4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]heptan-2-ol

C22H34N2O3 — CID 23622878

IUPAC4-aminobenzoic acid;(1R,2R,3R,4S)-4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@@H](N1CCCCC1)[C@@H]2O.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H27NO.C7H7NO2/c1-14(2)11-7-8-15(14,3)13(12(11)17)16-9-5-4-6-10-16;8-6-3-1-5(2-4-6)7(9)10/h11-13,17H,4-10H2,1-3H3;1-4H,8H2,(H,9,10)/t11-,12+,13-,15+;/m0./s1
InChIKeyJGDKWMRTIZQIRT-GQSJMVAASA-N
MW374.53 g/mol
LogP3.62
Rot. Bonds2

About 4-aminobenzoic acid;(1R,2R,3R,4S)-4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]heptan-2-ol

4-aminobenzoic acid;(1R,2R,3R,4S)-4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]heptan-2-ol (PubChem CID 23622878) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 4-aminobenzoic acid;(1R,2R,3R,4S)-4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name4-aminobenzoic acid;(1R,2R,3R,4S)-4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]heptan-2-ol
PubChem CID23622878
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name4-aminobenzoic acid;(1R,2R,3R,4S)-4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@@H](N1CCCCC1)[C@@H]2O.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H27NO.C7H7NO2/c1-14(2)11-7-8-15(14,3)13(12(11)17)16-9-5-4-6-10-16;8-6-3-1-5(2-4-6)7(9)10/h11-13,17H,4-10H2,1-3H3;1-4H,8H2,(H,9,10)/t11-,12+,13-,15+;/m0./s1
InChIKeyJGDKWMRTIZQIRT-GQSJMVAASA-N
XLogP3.62
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;(1R,2R,3R,4S)-4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 4-aminobenzoic acid;(1R,2R,3R,4S)-4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]heptan-2-ol (CID 23622878) is 4-aminobenzoic acid;(1R,2R,3R,4S)-4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 4-aminobenzoic acid;(1R,2R,3R,4S)-4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 4-aminobenzoic acid;(1R,2R,3R,4S)-4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@H]2CC[C@]1(C)[C@@H](N1CCCCC1)[C@@H]2O.Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-aminobenzoic acid;(1R,2R,3R,4S)-4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is JGDKWMRTIZQIRT-GQSJMVAASA-N. The full InChI is InChI=1S/C15H27NO.C7H7NO2/c1-14(2)11-7-8-15(14,3)13(12(11)17)16-9-5-4-6-10-16;8-6-3-1-5(2-4-6)7(9)10/h11-13,17H,4-10H2,1-3H3;1-4H,8H2,(H,9,10)/t11-,12+,13-,15+;/m0./s1.
What are the key properties of 4-aminobenzoic acid;(1R,2R,3R,4S)-4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]heptan-2-ol?
4-aminobenzoic acid;(1R,2R,3R,4S)-4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 374.53 g/mol, XLogP of 3.62, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoic acid;(1R,2R,3R,4S)-4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 23622878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).