(3R,4S,5R)-3-(2-chloroethyl)-5-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-5-(hydroxymethyl)-4-methylpyrrolidin-2-one

C15H24ClNO4 — CID 59560708

IUPAC(3R,4S,5R)-3-(2-chloroethyl)-5-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-5-(hydroxymethyl)-4-methylpyrrolidin-2-one
SMILESC[C@]1(O)[C@@H](CCCl)C(=O)N[C@]1(CO)C(O)[C@@H]1C=CCCC1
InChIInChI=1S/C15H24ClNO4/c1-14(21)11(7-8-16)13(20)17-15(14,9-18)12(19)10-5-3-2-4-6-10/h3,5,10-12,18-19,21H,2,4,6-9H2,1H3,(H,17,20)/t10-,11+,12?,14+,15-/m1/s1
InChIKeyWFYBXDUQTBMZHU-QTJLYVRGSA-N
MW317.81 g/mol
LogP0.56
Rot. Bonds5

About (3R,4S,5R)-3-(2-chloroethyl)-5-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-5-(hydroxymethyl)-4-methylpyrrolidin-2-one

(3R,4S,5R)-3-(2-chloroethyl)-5-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-5-(hydroxymethyl)-4-methylpyrrolidin-2-one (PubChem CID 59560708) has the molecular formula C15H24ClNO4 and a molecular weight of 317.81 g/mol. Its IUPAC name is (3R,4S,5R)-3-(2-chloroethyl)-5-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-5-(hydroxymethyl)-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-3-(2-chloroethyl)-5-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-5-(hydroxymethyl)-4-methylpyrrolidin-2-one
PubChem CID59560708
Molecular FormulaC15H24ClNO4
Molecular Weight317.81 g/mol
Exact Mass317.14
IUPAC Name(3R,4S,5R)-3-(2-chloroethyl)-5-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-5-(hydroxymethyl)-4-methylpyrrolidin-2-one
SMILESC[C@]1(O)[C@@H](CCCl)C(=O)N[C@]1(CO)C(O)[C@@H]1C=CCCC1
InChIInChI=1S/C15H24ClNO4/c1-14(21)11(7-8-16)13(20)17-15(14,9-18)12(19)10-5-3-2-4-6-10/h3,5,10-12,18-19,21H,2,4,6-9H2,1H3,(H,17,20)/t10-,11+,12?,14+,15-/m1/s1
InChIKeyWFYBXDUQTBMZHU-QTJLYVRGSA-N
XLogP0.56
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (3R,4S,5R)-3-(2-chloroethyl)-5-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-5-(hydroxymethyl)-4-methylpyrrolidin-2-one?
The IUPAC name of (3R,4S,5R)-3-(2-chloroethyl)-5-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-5-(hydroxymethyl)-4-methylpyrrolidin-2-one (CID 59560708) is (3R,4S,5R)-3-(2-chloroethyl)-5-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-5-(hydroxymethyl)-4-methylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S,5R)-3-(2-chloroethyl)-5-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-5-(hydroxymethyl)-4-methylpyrrolidin-2-one?
The canonical SMILES for (3R,4S,5R)-3-(2-chloroethyl)-5-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-5-(hydroxymethyl)-4-methylpyrrolidin-2-one is C[C@]1(O)[C@@H](CCCl)C(=O)N[C@]1(CO)C(O)[C@@H]1C=CCCC1.
What is the InChIKey of (3R,4S,5R)-3-(2-chloroethyl)-5-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-5-(hydroxymethyl)-4-methylpyrrolidin-2-one?
The InChIKey is WFYBXDUQTBMZHU-QTJLYVRGSA-N. The full InChI is InChI=1S/C15H24ClNO4/c1-14(21)11(7-8-16)13(20)17-15(14,9-18)12(19)10-5-3-2-4-6-10/h3,5,10-12,18-19,21H,2,4,6-9H2,1H3,(H,17,20)/t10-,11+,12?,14+,15-/m1/s1.
What are the key properties of (3R,4S,5R)-3-(2-chloroethyl)-5-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-5-(hydroxymethyl)-4-methylpyrrolidin-2-one?
(3R,4S,5R)-3-(2-chloroethyl)-5-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-5-(hydroxymethyl)-4-methylpyrrolidin-2-one has a molecular weight of 317.81 g/mol, XLogP of 0.56, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-(2-chloroethyl)-5-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-5-(hydroxymethyl)-4-methylpyrrolidin-2-one is sourced from PubChem (CID 59560708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).