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

C16H24ClNO5 — CID 134693889

IUPAC(2R,3S,4R)-4-(3-chloropropyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESC[C@]1(O)[C@@H](CCCCl)C(=O)N[C@]1(C(=O)O)[C@@H](O)[C@@H]1C=CCCC1
InChIInChI=1S/C16H24ClNO5/c1-15(23)11(8-5-9-17)13(20)18-16(15,14(21)22)12(19)10-6-3-2-4-7-10/h3,6,10-12,19,23H,2,4-5,7-9H2,1H3,(H,18,20)(H,21,22)/t10-,11+,12+,15+,16+/m1/s1
InChIKeyOWMWYKCYDQVXLL-BFPXCNAZSA-N
MW345.82 g/mol
LogP1.04
Rot. Bonds6

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

(2R,3S,4R)-4-(3-chloropropyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 134693889) has the molecular formula C16H24ClNO5 and a molecular weight of 345.82 g/mol. Its IUPAC name is (2R,3S,4R)-4-(3-chloropropyl)-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-(3-chloropropyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID134693889
Molecular FormulaC16H24ClNO5
Molecular Weight345.82 g/mol
Exact Mass345.13
IUPAC Name(2R,3S,4R)-4-(3-chloropropyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESC[C@]1(O)[C@@H](CCCCl)C(=O)N[C@]1(C(=O)O)[C@@H](O)[C@@H]1C=CCCC1
InChIInChI=1S/C16H24ClNO5/c1-15(23)11(8-5-9-17)13(20)18-16(15,14(21)22)12(19)10-6-3-2-4-7-10/h3,6,10-12,19,23H,2,4-5,7-9H2,1H3,(H,18,20)(H,21,22)/t10-,11+,12+,15+,16+/m1/s1
InChIKeyOWMWYKCYDQVXLL-BFPXCNAZSA-N
XLogP1.04
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.82
LogP ≤ 51.04
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-(3-chloropropyl)-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-(3-chloropropyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid (CID 134693889) is (2R,3S,4R)-4-(3-chloropropyl)-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-(3-chloropropyl)-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-(3-chloropropyl)-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](CCCCl)C(=O)N[C@]1(C(=O)O)[C@@H](O)[C@@H]1C=CCCC1.
What is the InChIKey of (2R,3S,4R)-4-(3-chloropropyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is OWMWYKCYDQVXLL-BFPXCNAZSA-N. The full InChI is InChI=1S/C16H24ClNO5/c1-15(23)11(8-5-9-17)13(20)18-16(15,14(21)22)12(19)10-6-3-2-4-7-10/h3,6,10-12,19,23H,2,4-5,7-9H2,1H3,(H,18,20)(H,21,22)/t10-,11+,12+,15+,16+/m1/s1.
What are the key properties of (2R,3S,4R)-4-(3-chloropropyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
(2R,3S,4R)-4-(3-chloropropyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 345.82 g/mol, XLogP of 1.04, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-(3-chloropropyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134693889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).