(3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile

C17H20N2O2 — CID 125144231

IUPAC(3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
SMILESN#C[C@@H]1CN(C(=O)[C@H]2CCCOC2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H20N2O2/c18-9-15-10-19(17(20)14-7-4-8-21-12-14)11-16(15)13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-8,10-12H2/t14-,15+,16-/m0/s1
InChIKeyYZDVDLRYXLXHJM-XHSDSOJGSA-N
MW284.36 g/mol
LogP2.18
Rot. Bonds2

About (3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile

(3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile (PubChem CID 125144231) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
PubChem CID125144231
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name(3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
SMILESN#C[C@@H]1CN(C(=O)[C@H]2CCCOC2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H20N2O2/c18-9-15-10-19(17(20)14-7-4-8-21-12-14)11-16(15)13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-8,10-12H2/t14-,15+,16-/m0/s1
InChIKeyYZDVDLRYXLXHJM-XHSDSOJGSA-N
XLogP2.18
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile?
The IUPAC name of (3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile (CID 125144231) is (3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile is N#C[C@@H]1CN(C(=O)[C@H]2CCCOC2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile?
The InChIKey is YZDVDLRYXLXHJM-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H20N2O2/c18-9-15-10-19(17(20)14-7-4-8-21-12-14)11-16(15)13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-8,10-12H2/t14-,15+,16-/m0/s1.
What are the key properties of (3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile?
(3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile has a molecular weight of 284.36 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 125144231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).