[4-(2-chloroethyl)-2-[cyclohex-2-en-1-yl(hydroxy)methyl]-2,3-dimethyl-5-oxopyrrolidin-3-yl] formate

C16H24ClNO4 — CID 87287272

IUPAC[4-(2-chloroethyl)-2-[cyclohex-2-en-1-yl(hydroxy)methyl]-2,3-dimethyl-5-oxopyrrolidin-3-yl] formate
SMILESCC1(C(O)C2C=CCCC2)NC(=O)C(CCCl)C1(C)OC=O
InChIInChI=1S/C16H24ClNO4/c1-15(13(20)11-6-4-3-5-7-11)16(2,22-10-19)12(8-9-17)14(21)18-15/h4,6,10-13,20H,3,5,7-9H2,1-2H3,(H,18,21)
InChIKeyWPDXNXVYURTZPD-UHFFFAOYSA-N
MW329.82 g/mol
LogP1.77
Rot. Bonds6

About [4-(2-chloroethyl)-2-[cyclohex-2-en-1-yl(hydroxy)methyl]-2,3-dimethyl-5-oxopyrrolidin-3-yl] formate

[4-(2-chloroethyl)-2-[cyclohex-2-en-1-yl(hydroxy)methyl]-2,3-dimethyl-5-oxopyrrolidin-3-yl] formate (PubChem CID 87287272) has the molecular formula C16H24ClNO4 and a molecular weight of 329.82 g/mol. Its IUPAC name is [4-(2-chloroethyl)-2-[cyclohex-2-en-1-yl(hydroxy)methyl]-2,3-dimethyl-5-oxopyrrolidin-3-yl] formate.

Molecular Properties

Compound Name[4-(2-chloroethyl)-2-[cyclohex-2-en-1-yl(hydroxy)methyl]-2,3-dimethyl-5-oxopyrrolidin-3-yl] formate
PubChem CID87287272
Molecular FormulaC16H24ClNO4
Molecular Weight329.82 g/mol
Exact Mass329.14
IUPAC Name[4-(2-chloroethyl)-2-[cyclohex-2-en-1-yl(hydroxy)methyl]-2,3-dimethyl-5-oxopyrrolidin-3-yl] formate
SMILESCC1(C(O)C2C=CCCC2)NC(=O)C(CCCl)C1(C)OC=O
InChIInChI=1S/C16H24ClNO4/c1-15(13(20)11-6-4-3-5-7-11)16(2,22-10-19)12(8-9-17)14(21)18-15/h4,6,10-13,20H,3,5,7-9H2,1-2H3,(H,18,21)
InChIKeyWPDXNXVYURTZPD-UHFFFAOYSA-N
XLogP1.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.82
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)-2-[cyclohex-2-en-1-yl(hydroxy)methyl]-2,3-dimethyl-5-oxopyrrolidin-3-yl] formate?
The IUPAC name of [4-(2-chloroethyl)-2-[cyclohex-2-en-1-yl(hydroxy)methyl]-2,3-dimethyl-5-oxopyrrolidin-3-yl] formate (CID 87287272) is [4-(2-chloroethyl)-2-[cyclohex-2-en-1-yl(hydroxy)methyl]-2,3-dimethyl-5-oxopyrrolidin-3-yl] formate.
What is the SMILES notation for [4-(2-chloroethyl)-2-[cyclohex-2-en-1-yl(hydroxy)methyl]-2,3-dimethyl-5-oxopyrrolidin-3-yl] formate?
The canonical SMILES for [4-(2-chloroethyl)-2-[cyclohex-2-en-1-yl(hydroxy)methyl]-2,3-dimethyl-5-oxopyrrolidin-3-yl] formate is CC1(C(O)C2C=CCCC2)NC(=O)C(CCCl)C1(C)OC=O.
What is the InChIKey of [4-(2-chloroethyl)-2-[cyclohex-2-en-1-yl(hydroxy)methyl]-2,3-dimethyl-5-oxopyrrolidin-3-yl] formate?
The InChIKey is WPDXNXVYURTZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO4/c1-15(13(20)11-6-4-3-5-7-11)16(2,22-10-19)12(8-9-17)14(21)18-15/h4,6,10-13,20H,3,5,7-9H2,1-2H3,(H,18,21).
What are the key properties of [4-(2-chloroethyl)-2-[cyclohex-2-en-1-yl(hydroxy)methyl]-2,3-dimethyl-5-oxopyrrolidin-3-yl] formate?
[4-(2-chloroethyl)-2-[cyclohex-2-en-1-yl(hydroxy)methyl]-2,3-dimethyl-5-oxopyrrolidin-3-yl] formate has a molecular weight of 329.82 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)-2-[cyclohex-2-en-1-yl(hydroxy)methyl]-2,3-dimethyl-5-oxopyrrolidin-3-yl] formate is sourced from PubChem (CID 87287272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).