3-[(4-propan-2-ylphenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid

C17H23NO2 — CID 82363416

IUPAC3-[(4-propan-2-ylphenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESCC(C)c1ccc(CN2CCC3CC3(C(=O)O)C2)cc1
InChIInChI=1S/C17H23NO2/c1-12(2)14-5-3-13(4-6-14)10-18-8-7-15-9-17(15,11-18)16(19)20/h3-6,12,15H,7-11H2,1-2H3,(H,19,20)
InChIKeyYYPHTKURLJCXQC-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.11
Rot. Bonds4

About 3-[(4-propan-2-ylphenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid

3-[(4-propan-2-ylphenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid (PubChem CID 82363416) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[(4-propan-2-ylphenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-propan-2-ylphenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
PubChem CID82363416
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-[(4-propan-2-ylphenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESCC(C)c1ccc(CN2CCC3CC3(C(=O)O)C2)cc1
InChIInChI=1S/C17H23NO2/c1-12(2)14-5-3-13(4-6-14)10-18-8-7-15-9-17(15,11-18)16(19)20/h3-6,12,15H,7-11H2,1-2H3,(H,19,20)
InChIKeyYYPHTKURLJCXQC-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chlorophenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 82363406
(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 40647229
(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282
N-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-amine
CID 60820296
4-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-ol
CID 103898354
3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43396140
1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3,4-diol
CID 106672877
2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 105345602
2-[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61370725
1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 58279197
N-(1-benzylpiperidin-4-yl)-4-propan-2-ylbenzamide
CID 26681867
[(3S)-3-methylpiperidin-1-yl]-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methanone
CID 1096649

Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-ylphenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The IUPAC name of 3-[(4-propan-2-ylphenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid (CID 82363416) is 3-[(4-propan-2-ylphenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-propan-2-ylphenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The canonical SMILES for 3-[(4-propan-2-ylphenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid is CC(C)c1ccc(CN2CCC3CC3(C(=O)O)C2)cc1.
What is the InChIKey of 3-[(4-propan-2-ylphenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The InChIKey is YYPHTKURLJCXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12(2)14-5-3-13(4-6-14)10-18-8-7-15-9-17(15,11-18)16(19)20/h3-6,12,15H,7-11H2,1-2H3,(H,19,20).
What are the key properties of 3-[(4-propan-2-ylphenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid?
3-[(4-propan-2-ylphenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid has a molecular weight of 273.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propan-2-ylphenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid is sourced from PubChem (CID 82363416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).