(2S,3R)-2-(2,4-dichlorophenyl)-1-[(2S)-2-hydroxypropyl]-6-oxopiperidine-3-carboxylic acid

C15H17Cl2NO4 — CID 95307475

IUPAC(2S,3R)-2-(2,4-dichlorophenyl)-1-[(2S)-2-hydroxypropyl]-6-oxopiperidine-3-carboxylic acid
SMILESC[C@H](O)CN1C(=O)CC[C@@H](C(=O)O)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H17Cl2NO4/c1-8(19)7-18-13(20)5-4-11(15(21)22)14(18)10-3-2-9(16)6-12(10)17/h2-3,6,8,11,14,19H,4-5,7H2,1H3,(H,21,22)/t8-,11+,14+/m0/s1
InChIKeyZQCSWRDWDJFNFE-OLXJLDBKSA-N
MW346.21 g/mol
LogP2.74
Rot. Bonds4

About (2S,3R)-2-(2,4-dichlorophenyl)-1-[(2S)-2-hydroxypropyl]-6-oxopiperidine-3-carboxylic acid

(2S,3R)-2-(2,4-dichlorophenyl)-1-[(2S)-2-hydroxypropyl]-6-oxopiperidine-3-carboxylic acid (PubChem CID 95307475) has the molecular formula C15H17Cl2NO4 and a molecular weight of 346.21 g/mol. Its IUPAC name is (2S,3R)-2-(2,4-dichlorophenyl)-1-[(2S)-2-hydroxypropyl]-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-(2,4-dichlorophenyl)-1-[(2S)-2-hydroxypropyl]-6-oxopiperidine-3-carboxylic acid
PubChem CID95307475
Molecular FormulaC15H17Cl2NO4
Molecular Weight346.21 g/mol
Exact Mass345.05
IUPAC Name(2S,3R)-2-(2,4-dichlorophenyl)-1-[(2S)-2-hydroxypropyl]-6-oxopiperidine-3-carboxylic acid
SMILESC[C@H](O)CN1C(=O)CC[C@@H](C(=O)O)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H17Cl2NO4/c1-8(19)7-18-13(20)5-4-11(15(21)22)14(18)10-3-2-9(16)6-12(10)17/h2-3,6,8,11,14,19H,4-5,7H2,1H3,(H,21,22)/t8-,11+,14+/m0/s1
InChIKeyZQCSWRDWDJFNFE-OLXJLDBKSA-N
XLogP2.74
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(2,4-dichlorophenyl)-1-[(2S)-2-hydroxypropyl]-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-2-(2,4-dichlorophenyl)-1-[(2S)-2-hydroxypropyl]-6-oxopiperidine-3-carboxylic acid (CID 95307475) is (2S,3R)-2-(2,4-dichlorophenyl)-1-[(2S)-2-hydroxypropyl]-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-(2,4-dichlorophenyl)-1-[(2S)-2-hydroxypropyl]-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-2-(2,4-dichlorophenyl)-1-[(2S)-2-hydroxypropyl]-6-oxopiperidine-3-carboxylic acid is C[C@H](O)CN1C(=O)CC[C@@H](C(=O)O)[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S,3R)-2-(2,4-dichlorophenyl)-1-[(2S)-2-hydroxypropyl]-6-oxopiperidine-3-carboxylic acid?
The InChIKey is ZQCSWRDWDJFNFE-OLXJLDBKSA-N. The full InChI is InChI=1S/C15H17Cl2NO4/c1-8(19)7-18-13(20)5-4-11(15(21)22)14(18)10-3-2-9(16)6-12(10)17/h2-3,6,8,11,14,19H,4-5,7H2,1H3,(H,21,22)/t8-,11+,14+/m0/s1.
What are the key properties of (2S,3R)-2-(2,4-dichlorophenyl)-1-[(2S)-2-hydroxypropyl]-6-oxopiperidine-3-carboxylic acid?
(2S,3R)-2-(2,4-dichlorophenyl)-1-[(2S)-2-hydroxypropyl]-6-oxopiperidine-3-carboxylic acid has a molecular weight of 346.21 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(2,4-dichlorophenyl)-1-[(2S)-2-hydroxypropyl]-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 95307475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).