(3S,4S)-1-(2-methyl-2-morpholin-4-ylpropanoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

C18H25N3O4 — CID 72880889

IUPAC(3S,4S)-1-(2-methyl-2-morpholin-4-ylpropanoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccn2)C1)N1CCOCC1
InChIInChI=1S/C18H25N3O4/c1-18(2,21-7-9-25-10-8-21)17(24)20-11-13(14(12-20)16(22)23)15-5-3-4-6-19-15/h3-6,13-14H,7-12H2,1-2H3,(H,22,23)/t13-,14-/m1/s1
InChIKeyCDRILHFCXROFKQ-ZIAGYGMSSA-N
MW347.42 g/mol
LogP0.82
Rot. Bonds4

About (3S,4S)-1-(2-methyl-2-morpholin-4-ylpropanoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-methyl-2-morpholin-4-ylpropanoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72880889) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3S,4S)-1-(2-methyl-2-morpholin-4-ylpropanoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-methyl-2-morpholin-4-ylpropanoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72880889
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(3S,4S)-1-(2-methyl-2-morpholin-4-ylpropanoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccn2)C1)N1CCOCC1
InChIInChI=1S/C18H25N3O4/c1-18(2,21-7-9-25-10-8-21)17(24)20-11-13(14(12-20)16(22)23)15-5-3-4-6-19-15/h3-6,13-14H,7-12H2,1-2H3,(H,22,23)/t13-,14-/m1/s1
InChIKeyCDRILHFCXROFKQ-ZIAGYGMSSA-N
XLogP0.82
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-methyl-2-morpholin-4-ylpropanoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-methyl-2-morpholin-4-ylpropanoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (CID 72880889) is (3S,4S)-1-(2-methyl-2-morpholin-4-ylpropanoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-methyl-2-morpholin-4-ylpropanoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-methyl-2-morpholin-4-ylpropanoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is CC(C)(C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccn2)C1)N1CCOCC1.
What is the InChIKey of (3S,4S)-1-(2-methyl-2-morpholin-4-ylpropanoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is CDRILHFCXROFKQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-18(2,21-7-9-25-10-8-21)17(24)20-11-13(14(12-20)16(22)23)15-5-3-4-6-19-15/h3-6,13-14H,7-12H2,1-2H3,(H,22,23)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-1-(2-methyl-2-morpholin-4-ylpropanoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-methyl-2-morpholin-4-ylpropanoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-methyl-2-morpholin-4-ylpropanoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72880889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).