(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid

C15H22ClNO5 — CID 58975299

IUPAC(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESC[C@]1(O)[C@@H](CCCl)C(=O)N[C@]1(C(=O)O)[C@@H](O)[C@@H]1C=CCCC1
InChIInChI=1S/C15H22ClNO5/c1-14(22)10(7-8-16)12(19)17-15(14,13(20)21)11(18)9-5-3-2-4-6-9/h3,5,9-11,18,22H,2,4,6-8H2,1H3,(H,17,19)(H,20,21)/t9-,10+,11+,14+,15+/m1/s1
InChIKeyLUENUKQYYXGNJB-SHTIJGAHSA-N
MW331.80 g/mol
LogP0.65
Rot. Bonds5

About (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid

(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 58975299) has the molecular formula C15H22ClNO5 and a molecular weight of 331.80 g/mol. Its IUPAC name is (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID58975299
Molecular FormulaC15H22ClNO5
Molecular Weight331.80 g/mol
Exact Mass331.12
IUPAC Name(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESC[C@]1(O)[C@@H](CCCl)C(=O)N[C@]1(C(=O)O)[C@@H](O)[C@@H]1C=CCCC1
InChIInChI=1S/C15H22ClNO5/c1-14(22)10(7-8-16)12(19)17-15(14,13(20)21)11(18)9-5-3-2-4-6-9/h3,5,9-11,18,22H,2,4,6-8H2,1H3,(H,17,19)(H,20,21)/t9-,10+,11+,14+,15+/m1/s1
InChIKeyLUENUKQYYXGNJB-SHTIJGAHSA-N
XLogP0.65
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 50.65
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 (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid (CID 58975299) is (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid is C[C@]1(O)[C@@H](CCCl)C(=O)N[C@]1(C(=O)O)[C@@H](O)[C@@H]1C=CCCC1.
What is the InChIKey of (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is LUENUKQYYXGNJB-SHTIJGAHSA-N. The full InChI is InChI=1S/C15H22ClNO5/c1-14(22)10(7-8-16)12(19)17-15(14,13(20)21)11(18)9-5-3-2-4-6-9/h3,5,9-11,18,22H,2,4,6-8H2,1H3,(H,17,19)(H,20,21)/t9-,10+,11+,14+,15+/m1/s1.
What are the key properties of (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 331.80 g/mol, XLogP of 0.65, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58975299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).