[(1S,3R,4R)-1-ethenyl-4-prop-1-en-2-yl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl]methyl formate

C24H33NO2 — CID 168854743

IUPAC[(1S,3R,4R)-1-ethenyl-4-prop-1-en-2-yl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl]methyl formate
SMILESC=C[C@]1(COC=O)CC[C@@H](C(=C)C)[C@H](c2ccc(CN3CCCC3)cc2)C1
InChIInChI=1S/C24H33NO2/c1-4-24(17-27-18-26)12-11-22(19(2)3)23(15-24)21-9-7-20(8-10-21)16-25-13-5-6-14-25/h4,7-10,18,22-23H,1-2,5-6,11-17H2,3H3/t22-,23-,24-/m0/s1
InChIKeyDIBVONHFYPNQAT-HJOGWXRNSA-N
MW367.53 g/mol
LogP5.09
Rot. Bonds8

About [(1S,3R,4R)-1-ethenyl-4-prop-1-en-2-yl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl]methyl formate

[(1S,3R,4R)-1-ethenyl-4-prop-1-en-2-yl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl]methyl formate (PubChem CID 168854743) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is [(1S,3R,4R)-1-ethenyl-4-prop-1-en-2-yl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl]methyl formate.

Molecular Properties

Compound Name[(1S,3R,4R)-1-ethenyl-4-prop-1-en-2-yl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl]methyl formate
PubChem CID168854743
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Name[(1S,3R,4R)-1-ethenyl-4-prop-1-en-2-yl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl]methyl formate
SMILESC=C[C@]1(COC=O)CC[C@@H](C(=C)C)[C@H](c2ccc(CN3CCCC3)cc2)C1
InChIInChI=1S/C24H33NO2/c1-4-24(17-27-18-26)12-11-22(19(2)3)23(15-24)21-9-7-20(8-10-21)16-25-13-5-6-14-25/h4,7-10,18,22-23H,1-2,5-6,11-17H2,3H3/t22-,23-,24-/m0/s1
InChIKeyDIBVONHFYPNQAT-HJOGWXRNSA-N
XLogP5.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-1-ethenyl-4-prop-1-en-2-yl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl]methyl formate?
The IUPAC name of [(1S,3R,4R)-1-ethenyl-4-prop-1-en-2-yl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl]methyl formate (CID 168854743) is [(1S,3R,4R)-1-ethenyl-4-prop-1-en-2-yl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl]methyl formate.
What is the SMILES notation for [(1S,3R,4R)-1-ethenyl-4-prop-1-en-2-yl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl]methyl formate?
The canonical SMILES for [(1S,3R,4R)-1-ethenyl-4-prop-1-en-2-yl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl]methyl formate is C=C[C@]1(COC=O)CC[C@@H](C(=C)C)[C@H](c2ccc(CN3CCCC3)cc2)C1.
What is the InChIKey of [(1S,3R,4R)-1-ethenyl-4-prop-1-en-2-yl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl]methyl formate?
The InChIKey is DIBVONHFYPNQAT-HJOGWXRNSA-N. The full InChI is InChI=1S/C24H33NO2/c1-4-24(17-27-18-26)12-11-22(19(2)3)23(15-24)21-9-7-20(8-10-21)16-25-13-5-6-14-25/h4,7-10,18,22-23H,1-2,5-6,11-17H2,3H3/t22-,23-,24-/m0/s1.
What are the key properties of [(1S,3R,4R)-1-ethenyl-4-prop-1-en-2-yl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl]methyl formate?
[(1S,3R,4R)-1-ethenyl-4-prop-1-en-2-yl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl]methyl formate has a molecular weight of 367.53 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-1-ethenyl-4-prop-1-en-2-yl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl]methyl formate is sourced from PubChem (CID 168854743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).