[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 1-[(3R)-oxolan-3-yl]triazole-4-carboxylate

C17H23N3O3 — CID 99859464

IUPAC[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 1-[(3R)-oxolan-3-yl]triazole-4-carboxylate
SMILESC=C(C)[C@@H]1CC=C(COC(=O)c2cn([C@@H]3CCOC3)nn2)CC1
InChIInChI=1S/C17H23N3O3/c1-12(2)14-5-3-13(4-6-14)10-23-17(21)16-9-20(19-18-16)15-7-8-22-11-15/h3,9,14-15H,1,4-8,10-11H2,2H3/t14-,15-/m1/s1
InChIKeyZYWJYJZXSYRPBM-HUUCEWRRSA-N
MW317.39 g/mol
LogP2.70
Rot. Bonds5

About [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 1-[(3R)-oxolan-3-yl]triazole-4-carboxylate

[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 1-[(3R)-oxolan-3-yl]triazole-4-carboxylate (PubChem CID 99859464) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 1-[(3R)-oxolan-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 1-[(3R)-oxolan-3-yl]triazole-4-carboxylate
PubChem CID99859464
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 1-[(3R)-oxolan-3-yl]triazole-4-carboxylate
SMILESC=C(C)[C@@H]1CC=C(COC(=O)c2cn([C@@H]3CCOC3)nn2)CC1
InChIInChI=1S/C17H23N3O3/c1-12(2)14-5-3-13(4-6-14)10-23-17(21)16-9-20(19-18-16)15-7-8-22-11-15/h3,9,14-15H,1,4-8,10-11H2,2H3/t14-,15-/m1/s1
InChIKeyZYWJYJZXSYRPBM-HUUCEWRRSA-N
XLogP2.70
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]methyl 1-[(3R)-oxolan-3-yl]triazole-4-carboxylate?
The IUPAC name of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 1-[(3R)-oxolan-3-yl]triazole-4-carboxylate (CID 99859464) is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 1-[(3R)-oxolan-3-yl]triazole-4-carboxylate.
What is the SMILES notation for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 1-[(3R)-oxolan-3-yl]triazole-4-carboxylate?
The canonical SMILES for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 1-[(3R)-oxolan-3-yl]triazole-4-carboxylate is C=C(C)[C@@H]1CC=C(COC(=O)c2cn([C@@H]3CCOC3)nn2)CC1.
What is the InChIKey of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 1-[(3R)-oxolan-3-yl]triazole-4-carboxylate?
The InChIKey is ZYWJYJZXSYRPBM-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12(2)14-5-3-13(4-6-14)10-23-17(21)16-9-20(19-18-16)15-7-8-22-11-15/h3,9,14-15H,1,4-8,10-11H2,2H3/t14-,15-/m1/s1.
What are the key properties of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 1-[(3R)-oxolan-3-yl]triazole-4-carboxylate?
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 1-[(3R)-oxolan-3-yl]triazole-4-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 1-[(3R)-oxolan-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 99859464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).