[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-pyridin-2-ylmethyl] acetate

C17H21NO2 — CID 24773308

IUPAC[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-pyridin-2-ylmethyl] acetate
SMILESC=C(C)[C@@H]1CC=C(C(OC(C)=O)c2ccccn2)CC1
InChIInChI=1S/C17H21NO2/c1-12(2)14-7-9-15(10-8-14)17(20-13(3)19)16-6-4-5-11-18-16/h4-6,9,11,14,17H,1,7-8,10H2,2-3H3/t14-,17?/m1/s1
InChIKeyAFLNIRLAQJTAGF-XPCCGILXSA-N
MW271.36 g/mol
LogP3.99
Rot. Bonds4

About [[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-pyridin-2-ylmethyl] acetate

[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-pyridin-2-ylmethyl] acetate (PubChem CID 24773308) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is [[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-pyridin-2-ylmethyl] acetate.

Molecular Properties

Compound Name[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-pyridin-2-ylmethyl] acetate
PubChem CID24773308
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-pyridin-2-ylmethyl] acetate
SMILESC=C(C)[C@@H]1CC=C(C(OC(C)=O)c2ccccn2)CC1
InChIInChI=1S/C17H21NO2/c1-12(2)14-7-9-15(10-8-14)17(20-13(3)19)16-6-4-5-11-18-16/h4-6,9,11,14,17H,1,7-8,10H2,2-3H3/t14-,17?/m1/s1
InChIKeyAFLNIRLAQJTAGF-XPCCGILXSA-N
XLogP3.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-pyridin-2-ylmethyl] acetate?
The IUPAC name of [[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-pyridin-2-ylmethyl] acetate (CID 24773308) is [[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-pyridin-2-ylmethyl] acetate.
What is the SMILES notation for [[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-pyridin-2-ylmethyl] acetate?
The canonical SMILES for [[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-pyridin-2-ylmethyl] acetate is C=C(C)[C@@H]1CC=C(C(OC(C)=O)c2ccccn2)CC1.
What is the InChIKey of [[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-pyridin-2-ylmethyl] acetate?
The InChIKey is AFLNIRLAQJTAGF-XPCCGILXSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12(2)14-7-9-15(10-8-14)17(20-13(3)19)16-6-4-5-11-18-16/h4-6,9,11,14,17H,1,7-8,10H2,2-3H3/t14-,17?/m1/s1.
What are the key properties of [[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-pyridin-2-ylmethyl] acetate?
[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-pyridin-2-ylmethyl] acetate has a molecular weight of 271.36 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-pyridin-2-ylmethyl] acetate is sourced from PubChem (CID 24773308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).