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

C15H22ClNO4 — CID 173213108

IUPAC[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-methyl-5-oxopyrrolidin-3-yl] formate
SMILESC[C@]1(OC=O)[C@@H](CCCl)C(=O)N[C@H]1[C@@H](O)C1C=CCCC1
InChIInChI=1S/C15H22ClNO4/c1-15(21-9-18)11(7-8-16)14(20)17-13(15)12(19)10-5-3-2-4-6-10/h3,5,9-13,19H,2,4,6-8H2,1H3,(H,17,20)/t10?,11-,12-,13-,15-/m0/s1
InChIKeyUWIANNZMCANVMQ-WSEMLCSKSA-N
MW315.80 g/mol
LogP1.38
Rot. Bonds6

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

[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-methyl-5-oxopyrrolidin-3-yl] formate (PubChem CID 173213108) has the molecular formula C15H22ClNO4 and a molecular weight of 315.80 g/mol. Its IUPAC name is [(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-methyl-5-oxopyrrolidin-3-yl] formate.

Molecular Properties

Compound Name[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-methyl-5-oxopyrrolidin-3-yl] formate
PubChem CID173213108
Molecular FormulaC15H22ClNO4
Molecular Weight315.80 g/mol
Exact Mass315.12
IUPAC Name[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-methyl-5-oxopyrrolidin-3-yl] formate
SMILESC[C@]1(OC=O)[C@@H](CCCl)C(=O)N[C@H]1[C@@H](O)C1C=CCCC1
InChIInChI=1S/C15H22ClNO4/c1-15(21-9-18)11(7-8-16)14(20)17-13(15)12(19)10-5-3-2-4-6-10/h3,5,9-13,19H,2,4,6-8H2,1H3,(H,17,20)/t10?,11-,12-,13-,15-/m0/s1
InChIKeyUWIANNZMCANVMQ-WSEMLCSKSA-N
XLogP1.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 51.38
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 [(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-methyl-5-oxopyrrolidin-3-yl] formate?
The IUPAC name of [(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-methyl-5-oxopyrrolidin-3-yl] formate (CID 173213108) is [(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-methyl-5-oxopyrrolidin-3-yl] formate.
What is the SMILES notation for [(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-methyl-5-oxopyrrolidin-3-yl] formate?
The canonical SMILES for [(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-methyl-5-oxopyrrolidin-3-yl] formate is C[C@]1(OC=O)[C@@H](CCCl)C(=O)N[C@H]1[C@@H](O)C1C=CCCC1.
What is the InChIKey of [(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-methyl-5-oxopyrrolidin-3-yl] formate?
The InChIKey is UWIANNZMCANVMQ-WSEMLCSKSA-N. The full InChI is InChI=1S/C15H22ClNO4/c1-15(21-9-18)11(7-8-16)14(20)17-13(15)12(19)10-5-3-2-4-6-10/h3,5,9-13,19H,2,4,6-8H2,1H3,(H,17,20)/t10?,11-,12-,13-,15-/m0/s1.
What are the key properties of [(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-methyl-5-oxopyrrolidin-3-yl] formate?
[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-methyl-5-oxopyrrolidin-3-yl] formate has a molecular weight of 315.80 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-methyl-5-oxopyrrolidin-3-yl] formate is sourced from PubChem (CID 173213108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).