(2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid

C19H25ClN2O4 — CID 56751331

IUPAC(2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
SMILESCN1[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)N2CCC(O)CC2)C[C@@]1(C)C(=O)O
InChIInChI=1S/C19H25ClN2O4/c1-19(18(25)26)11-15(17(24)22-9-7-14(23)8-10-22)16(21(19)2)12-3-5-13(20)6-4-12/h3-6,14-16,23H,7-11H2,1-2H3,(H,25,26)/t15-,16-,19-/m0/s1
InChIKeyNAJDOQWFSQQASM-BXWFABGCSA-N
MW380.87 g/mol
LogP2.16
Rot. Bonds3

About (2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid (PubChem CID 56751331) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is (2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
PubChem CID56751331
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Name(2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
SMILESCN1[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)N2CCC(O)CC2)C[C@@]1(C)C(=O)O
InChIInChI=1S/C19H25ClN2O4/c1-19(18(25)26)11-15(17(24)22-9-7-14(23)8-10-22)16(21(19)2)12-3-5-13(20)6-4-12/h3-6,14-16,23H,7-11H2,1-2H3,(H,25,26)/t15-,16-,19-/m0/s1
InChIKeyNAJDOQWFSQQASM-BXWFABGCSA-N
XLogP2.16
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 52.16
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-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid (CID 56751331) is (2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid is CN1[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)N2CCC(O)CC2)C[C@@]1(C)C(=O)O.
What is the InChIKey of (2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid?
The InChIKey is NAJDOQWFSQQASM-BXWFABGCSA-N. The full InChI is InChI=1S/C19H25ClN2O4/c1-19(18(25)26)11-15(17(24)22-9-7-14(23)8-10-22)16(21(19)2)12-3-5-13(20)6-4-12/h3-6,14-16,23H,7-11H2,1-2H3,(H,25,26)/t15-,16-,19-/m0/s1.
What are the key properties of (2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid has a molecular weight of 380.87 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56751331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).