(2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid

C20H27ClN2O4 — CID 56758724

IUPAC(2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid
SMILESCN1[C@@H](c2ccccc2Cl)[C@@H](C(=O)N2CCC(CO)CC2)C[C@@]1(C)C(=O)O
InChIInChI=1S/C20H27ClN2O4/c1-20(19(26)27)11-15(18(25)23-9-7-13(12-24)8-10-23)17(22(20)2)14-5-3-4-6-16(14)21/h3-6,13,15,17,24H,7-12H2,1-2H3,(H,26,27)/t15-,17-,20-/m0/s1
InChIKeyYRYQGBZFFZNIKW-KNBMTAEXSA-N
MW394.90 g/mol
LogP2.41
Rot. Bonds4

About (2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid (PubChem CID 56758724) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is (2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid
PubChem CID56758724
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Name(2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid
SMILESCN1[C@@H](c2ccccc2Cl)[C@@H](C(=O)N2CCC(CO)CC2)C[C@@]1(C)C(=O)O
InChIInChI=1S/C20H27ClN2O4/c1-20(19(26)27)11-15(18(25)23-9-7-13(12-24)8-10-23)17(22(20)2)14-5-3-4-6-16(14)21/h3-6,13,15,17,24H,7-12H2,1-2H3,(H,26,27)/t15-,17-,20-/m0/s1
InChIKeyYRYQGBZFFZNIKW-KNBMTAEXSA-N
XLogP2.41
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid (CID 56758724) is (2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid is CN1[C@@H](c2ccccc2Cl)[C@@H](C(=O)N2CCC(CO)CC2)C[C@@]1(C)C(=O)O.
What is the InChIKey of (2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid?
The InChIKey is YRYQGBZFFZNIKW-KNBMTAEXSA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-20(19(26)27)11-15(18(25)23-9-7-13(12-24)8-10-23)17(22(20)2)14-5-3-4-6-16(14)21/h3-6,13,15,17,24H,7-12H2,1-2H3,(H,26,27)/t15-,17-,20-/m0/s1.
What are the key properties of (2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid has a molecular weight of 394.90 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56758724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).