2-amino-1-phenoxycyclohexane-1-carboxylic acid

C13H17NO3 — CID 151454561

IUPAC2-amino-1-phenoxycyclohexane-1-carboxylic acid
SMILESNC1CCCCC1(Oc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3/c14-11-8-4-5-9-13(11,12(15)16)17-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,14H2,(H,15,16)
InChIKeyPHEHBAVUSUVWDI-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.79
Rot. Bonds3

About 2-amino-1-phenoxycyclohexane-1-carboxylic acid

2-amino-1-phenoxycyclohexane-1-carboxylic acid (PubChem CID 151454561) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-amino-1-phenoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-amino-1-phenoxycyclohexane-1-carboxylic acid
PubChem CID151454561
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-amino-1-phenoxycyclohexane-1-carboxylic acid
SMILESNC1CCCCC1(Oc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3/c14-11-8-4-5-9-13(11,12(15)16)17-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,14H2,(H,15,16)
InChIKeyPHEHBAVUSUVWDI-UHFFFAOYSA-N
XLogP1.79
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenoxy-2-propylcyclopropane-1-carboxylic acid
CID 121269494
1-phenoxy-2-(4-pyridin-2-ylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 67647279
1-cycloheptyl-1-phenoxycycloheptane
CID 174805076
2-iodo-1-phenoxycyclohexane-1-sulfonamide
CID 139267010
1-phenoxycyclopentan-1-amine;hydrochloride
CID 19761720
2-(hydroxymethyl)-1-phenylcyclohexane-1-carboxylic acid
CID 175258328
trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid
CID 34176616
(2S)-2-amino-1-methylcyclohexane-1-carboxylic acid
CID 67285208
trans-(1R,2S)-1-amino-2-phenoxycyclohexan-1-ol
CID 70389532
phenyl 1-aminocyclopentane-1-carboxylate
CID 45089706
phenyl (4R)-4-amino-2-azaspiro[4.4]nonane-2-carboxylate
CID 98007482
1-amino-2-(2-phenoxyethyl)cyclopentane-1-carboxamide
CID 79586633

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-phenoxycyclohexane-1-carboxylic acid?
The IUPAC name of 2-amino-1-phenoxycyclohexane-1-carboxylic acid (CID 151454561) is 2-amino-1-phenoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-amino-1-phenoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 2-amino-1-phenoxycyclohexane-1-carboxylic acid is NC1CCCCC1(Oc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-1-phenoxycyclohexane-1-carboxylic acid?
The InChIKey is PHEHBAVUSUVWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c14-11-8-4-5-9-13(11,12(15)16)17-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,14H2,(H,15,16).
What are the key properties of 2-amino-1-phenoxycyclohexane-1-carboxylic acid?
2-amino-1-phenoxycyclohexane-1-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-phenoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 151454561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).