methyl (2S,4R)-4-hydroxy-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate

C16H21N3O4 — CID 75448003

IUPACmethyl (2S,4R)-4-hydroxy-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(N2CCCC2)nc1
InChIInChI=1S/C16H21N3O4/c1-23-16(22)13-8-12(20)10-19(13)15(21)11-4-5-14(17-9-11)18-6-2-3-7-18/h4-5,9,12-13,20H,2-3,6-8,10H2,1H3/t12-,13+/m1/s1
InChIKeyOBWQOOCQVQSINX-OLZOCXBDSA-N
MW319.36 g/mol
LogP0.43
Rot. Bonds3

About methyl (2S,4R)-4-hydroxy-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate

methyl (2S,4R)-4-hydroxy-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 75448003) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
PubChem CID75448003
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Namemethyl (2S,4R)-4-hydroxy-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(N2CCCC2)nc1
InChIInChI=1S/C16H21N3O4/c1-23-16(22)13-8-12(20)10-19(13)15(21)11-4-5-14(17-9-11)18-6-2-3-7-18/h4-5,9,12-13,20H,2-3,6-8,10H2,1H3/t12-,13+/m1/s1
InChIKeyOBWQOOCQVQSINX-OLZOCXBDSA-N
XLogP0.43
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate (CID 75448003) is methyl (2S,4R)-4-hydroxy-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(N2CCCC2)nc1.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is OBWQOOCQVQSINX-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-23-16(22)13-8-12(20)10-19(13)15(21)11-4-5-14(17-9-11)18-6-2-3-7-18/h4-5,9,12-13,20H,2-3,6-8,10H2,1H3/t12-,13+/m1/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-hydroxy-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 75448003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).