(1R)-cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine

C15H21NO2 — CID 156619677

IUPAC(1R)-cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine
SMILESC[C@H](N)c1ccccc1.O=C(O)[C@H]1CC=CCC1
InChIInChI=1S/C8H11N.C7H10O2/c1-7(9)8-5-3-2-4-6-8;8-7(9)6-4-2-1-3-5-6/h2-7H,9H2,1H3;1-2,6H,3-5H2,(H,8,9)/t7-;6-/m00/s1
InChIKeyHDZYAWOSGIDHOO-KSTOEEEWSA-N
MW247.34 g/mol
LogP3.13
Rot. Bonds2

About (1R)-cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine

(1R)-cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine (PubChem CID 156619677) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (1R)-cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine.

Molecular Properties

Compound Name(1R)-cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine
PubChem CID156619677
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(1R)-cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine
SMILESC[C@H](N)c1ccccc1.O=C(O)[C@H]1CC=CCC1
InChIInChI=1S/C8H11N.C7H10O2/c1-7(9)8-5-3-2-4-6-8;8-7(9)6-4-2-1-3-5-6/h2-7H,9H2,1H3;1-2,6H,3-5H2,(H,8,9)/t7-;6-/m00/s1
InChIKeyHDZYAWOSGIDHOO-KSTOEEEWSA-N
XLogP3.13
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine?
The IUPAC name of (1R)-cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine (CID 156619677) is (1R)-cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine.
What is the SMILES notation for (1R)-cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine?
The canonical SMILES for (1R)-cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine is C[C@H](N)c1ccccc1.O=C(O)[C@H]1CC=CCC1.
What is the InChIKey of (1R)-cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine?
The InChIKey is HDZYAWOSGIDHOO-KSTOEEEWSA-N. The full InChI is InChI=1S/C8H11N.C7H10O2/c1-7(9)8-5-3-2-4-6-8;8-7(9)6-4-2-1-3-5-6/h2-7H,9H2,1H3;1-2,6H,3-5H2,(H,8,9)/t7-;6-/m00/s1.
What are the key properties of (1R)-cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine?
(1R)-cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine has a molecular weight of 247.34 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine is sourced from PubChem (CID 156619677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).