(2S,4S,5R)-5-(3-chlorophenyl)-4-(2-methoxyethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid

C16H21ClN2O4 — CID 56758143

IUPAC(2S,4S,5R)-5-(3-chlorophenyl)-4-(2-methoxyethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCOCCNC(=O)[C@H]1C[C@@H](C(=O)O)N(C)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN2O4/c1-19-13(16(21)22)9-12(15(20)18-6-7-23-2)14(19)10-4-3-5-11(17)8-10/h3-5,8,12-14H,6-7,9H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-,14-/m0/s1
InChIKeyVOAQRWAFCNQTNP-IHRRRGAJSA-N
MW340.81 g/mol
LogP1.55
Rot. Bonds6

About (2S,4S,5R)-5-(3-chlorophenyl)-4-(2-methoxyethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-5-(3-chlorophenyl)-4-(2-methoxyethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 56758143) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is (2S,4S,5R)-5-(3-chlorophenyl)-4-(2-methoxyethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-5-(3-chlorophenyl)-4-(2-methoxyethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid
PubChem CID56758143
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name(2S,4S,5R)-5-(3-chlorophenyl)-4-(2-methoxyethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCOCCNC(=O)[C@H]1C[C@@H](C(=O)O)N(C)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN2O4/c1-19-13(16(21)22)9-12(15(20)18-6-7-23-2)14(19)10-4-3-5-11(17)8-10/h3-5,8,12-14H,6-7,9H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-,14-/m0/s1
InChIKeyVOAQRWAFCNQTNP-IHRRRGAJSA-N
XLogP1.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-(3-chlorophenyl)-4-(2-methoxyethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-5-(3-chlorophenyl)-4-(2-methoxyethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid (CID 56758143) is (2S,4S,5R)-5-(3-chlorophenyl)-4-(2-methoxyethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-5-(3-chlorophenyl)-4-(2-methoxyethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-5-(3-chlorophenyl)-4-(2-methoxyethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid is COCCNC(=O)[C@H]1C[C@@H](C(=O)O)N(C)[C@H]1c1cccc(Cl)c1.
What is the InChIKey of (2S,4S,5R)-5-(3-chlorophenyl)-4-(2-methoxyethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is VOAQRWAFCNQTNP-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-19-13(16(21)22)9-12(15(20)18-6-7-23-2)14(19)10-4-3-5-11(17)8-10/h3-5,8,12-14H,6-7,9H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-,14-/m0/s1.
What are the key properties of (2S,4S,5R)-5-(3-chlorophenyl)-4-(2-methoxyethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-5-(3-chlorophenyl)-4-(2-methoxyethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 340.81 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-(3-chlorophenyl)-4-(2-methoxyethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56758143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).