4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile

C14H17N3O3 — CID 128984441

IUPAC4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
SMILESCOC[C@@H]1C[C@H](OC)CN1C(=O)c1ccnc(C#N)c1
InChIInChI=1S/C14H17N3O3/c1-19-9-12-6-13(20-2)8-17(12)14(18)10-3-4-16-11(5-10)7-15/h3-5,12-13H,6,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyOABFDGQIEXMKBN-STQMWFEESA-N
MW275.31 g/mol
LogP0.83
Rot. Bonds4

About 4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile

4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile (PubChem CID 128984441) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
PubChem CID128984441
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
SMILESCOC[C@@H]1C[C@H](OC)CN1C(=O)c1ccnc(C#N)c1
InChIInChI=1S/C14H17N3O3/c1-19-9-12-6-13(20-2)8-17(12)14(18)10-3-4-16-11(5-10)7-15/h3-5,12-13H,6,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyOABFDGQIEXMKBN-STQMWFEESA-N
XLogP0.83
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile (CID 128984441) is 4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile is COC[C@@H]1C[C@H](OC)CN1C(=O)c1ccnc(C#N)c1.
What is the InChIKey of 4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile?
The InChIKey is OABFDGQIEXMKBN-STQMWFEESA-N. The full InChI is InChI=1S/C14H17N3O3/c1-19-9-12-6-13(20-2)8-17(12)14(18)10-3-4-16-11(5-10)7-15/h3-5,12-13H,6,8-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile?
4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile has a molecular weight of 275.31 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 128984441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).