(2S)-1-[(2R,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C21H23N3O2 — CID 69420166

IUPAC(2S)-1-[(2R,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@H]1CC[C@H](COc2cccc3ccccc23)N1
InChIInChI=1S/C21H23N3O2/c22-13-17-7-4-12-24(17)21(25)19-11-10-16(23-19)14-26-20-9-3-6-15-5-1-2-8-18(15)20/h1-3,5-6,8-9,16-17,19,23H,4,7,10-12,14H2/t16-,17+,19-/m1/s1
InChIKeyAJCCJWMYNLHTOR-ZIFCJYIRSA-N
MW349.43 g/mol
LogP2.85
Rot. Bonds4

About (2S)-1-[(2R,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2R,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 69420166) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (2S)-1-[(2R,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2R,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID69420166
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(2S)-1-[(2R,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@H]1CC[C@H](COc2cccc3ccccc23)N1
InChIInChI=1S/C21H23N3O2/c22-13-17-7-4-12-24(17)21(25)19-11-10-16(23-19)14-26-20-9-3-6-15-5-1-2-8-18(15)20/h1-3,5-6,8-9,16-17,19,23H,4,7,10-12,14H2/t16-,17+,19-/m1/s1
InChIKeyAJCCJWMYNLHTOR-ZIFCJYIRSA-N
XLogP2.85
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2R,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 69420166) is (2S)-1-[(2R,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2R,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2R,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@H]1CC[C@H](COc2cccc3ccccc23)N1.
What is the InChIKey of (2S)-1-[(2R,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is AJCCJWMYNLHTOR-ZIFCJYIRSA-N. The full InChI is InChI=1S/C21H23N3O2/c22-13-17-7-4-12-24(17)21(25)19-11-10-16(23-19)14-26-20-9-3-6-15-5-1-2-8-18(15)20/h1-3,5-6,8-9,16-17,19,23H,4,7,10-12,14H2/t16-,17+,19-/m1/s1.
What are the key properties of (2S)-1-[(2R,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2R,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 349.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 69420166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).