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

C22H31NO4 — CID 162157534

IUPAC(1R)-cyclohex-3-ene-1-carboxylic acid;cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine
SMILESC[C@H](N)c1ccccc1.O=C(O)C1CC=CCC1.O=C(O)[C@H]1CC=CCC1
InChIInChI=1S/C8H11N.2C7H10O2/c1-7(9)8-5-3-2-4-6-8;2*8-7(9)6-4-2-1-3-5-6/h2-7H,9H2,1H3;2*1-2,6H,3-5H2,(H,8,9)/t7-;6-;/m00./s1
InChIKeyZMAKDNRNZJZQKS-ROYXELRDSA-N
MW373.49 g/mol
LogP4.56
Rot. Bonds3

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

(1R)-cyclohex-3-ene-1-carboxylic acid;cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine (PubChem CID 162157534) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is (1R)-cyclohex-3-ene-1-carboxylic acid;cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine.

Molecular Properties

Compound Name(1R)-cyclohex-3-ene-1-carboxylic acid;cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine
PubChem CID162157534
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name(1R)-cyclohex-3-ene-1-carboxylic acid;cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine
SMILESC[C@H](N)c1ccccc1.O=C(O)C1CC=CCC1.O=C(O)[C@H]1CC=CCC1
InChIInChI=1S/C8H11N.2C7H10O2/c1-7(9)8-5-3-2-4-6-8;2*8-7(9)6-4-2-1-3-5-6/h2-7H,9H2,1H3;2*1-2,6H,3-5H2,(H,8,9)/t7-;6-;/m00./s1
InChIKeyZMAKDNRNZJZQKS-ROYXELRDSA-N
XLogP4.56
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

cyclohexanecarboxylic acid;(1R)-1-phenylethanamine
CID 129012028
(3E,7Z)-cyclodeca-3,7-diene-1-carboxylic acid
CID 177407584
N-phenyl-N-propan-2-ylcyclohex-3-ene-1-carboxamide
CID 91453163
(1R)-1-phenylethanamine;propan-2-one
CID 54416751
N-(3-amino-3-phenylpropyl)cyclohex-3-ene-1-carboxamide
CID 80506610
cyclodec-3-ene-1-carboxylic acid
CID 68707781
(1R)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]cyclohex-3-ene-1-carboxamide
CID 32730507
(1S)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]cyclohex-3-ene-1-carboxamide
CID 32730513
ethane;(1R)-1-phenylethanamine
CID 142977390
benzene-1,2-diol;1-phenylethanamine
CID 174442381
(1R)-N-(2-phenylethyl)-N-propan-2-ylcyclohex-3-ene-1-carboxamide
CID 95220593
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8639703

Frequently Asked Questions

What is the IUPAC name of (1R)-cyclohex-3-ene-1-carboxylic acid;cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine?
The IUPAC name of (1R)-cyclohex-3-ene-1-carboxylic acid;cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine (CID 162157534) is (1R)-cyclohex-3-ene-1-carboxylic acid;cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine.
What is the SMILES notation for (1R)-cyclohex-3-ene-1-carboxylic acid;cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine?
The canonical SMILES for (1R)-cyclohex-3-ene-1-carboxylic acid;cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine is C[C@H](N)c1ccccc1.O=C(O)C1CC=CCC1.O=C(O)[C@H]1CC=CCC1.
What is the InChIKey of (1R)-cyclohex-3-ene-1-carboxylic acid;cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine?
The InChIKey is ZMAKDNRNZJZQKS-ROYXELRDSA-N. The full InChI is InChI=1S/C8H11N.2C7H10O2/c1-7(9)8-5-3-2-4-6-8;2*8-7(9)6-4-2-1-3-5-6/h2-7H,9H2,1H3;2*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;cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine?
(1R)-cyclohex-3-ene-1-carboxylic acid;cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine has a molecular weight of 373.49 g/mol, XLogP of 4.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-cyclohex-3-ene-1-carboxylic acid;cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine is sourced from PubChem (CID 162157534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).