(2S,4S,5R)-4-(2-methoxyethylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

C19H29N3O4 — CID 56744147

IUPAC(2S,4S,5R)-4-(2-methoxyethylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
SMILESCOCCNC(=O)[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C)[C@H]1c1cccnc1
InChIInChI=1S/C19H29N3O4/c1-13(2)10-19(18(24)25)11-15(17(23)21-8-9-26-4)16(22(19)3)14-6-5-7-20-12-14/h5-7,12-13,15-16H,8-11H2,1-4H3,(H,21,23)(H,24,25)/t15-,16-,19-/m0/s1
InChIKeyNBUUHKIUOGHHDB-BXWFABGCSA-N
MW363.46 g/mol
LogP1.71
Rot. Bonds8

About (2S,4S,5R)-4-(2-methoxyethylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-4-(2-methoxyethylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid (PubChem CID 56744147) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2S,4S,5R)-4-(2-methoxyethylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-4-(2-methoxyethylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
PubChem CID56744147
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name(2S,4S,5R)-4-(2-methoxyethylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
SMILESCOCCNC(=O)[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C)[C@H]1c1cccnc1
InChIInChI=1S/C19H29N3O4/c1-13(2)10-19(18(24)25)11-15(17(23)21-8-9-26-4)16(22(19)3)14-6-5-7-20-12-14/h5-7,12-13,15-16H,8-11H2,1-4H3,(H,21,23)(H,24,25)/t15-,16-,19-/m0/s1
InChIKeyNBUUHKIUOGHHDB-BXWFABGCSA-N
XLogP1.71
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-4-(2-methoxyethylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-4-(2-methoxyethylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid (CID 56744147) is (2S,4S,5R)-4-(2-methoxyethylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-4-(2-methoxyethylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-4-(2-methoxyethylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid is COCCNC(=O)[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C)[C@H]1c1cccnc1.
What is the InChIKey of (2S,4S,5R)-4-(2-methoxyethylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The InChIKey is NBUUHKIUOGHHDB-BXWFABGCSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-13(2)10-19(18(24)25)11-15(17(23)21-8-9-26-4)16(22(19)3)14-6-5-7-20-12-14/h5-7,12-13,15-16H,8-11H2,1-4H3,(H,21,23)(H,24,25)/t15-,16-,19-/m0/s1.
What are the key properties of (2S,4S,5R)-4-(2-methoxyethylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-4-(2-methoxyethylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid has a molecular weight of 363.46 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-(2-methoxyethylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56744147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).