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

C17H21N3O2 — CID 11604004

IUPAC(2S)-1-[(2S,5R)-5-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccccc2)N1
InChIInChI=1S/C17H21N3O2/c18-11-14-5-4-10-20(14)17(21)16-9-8-13(19-16)12-22-15-6-2-1-3-7-15/h1-3,6-7,13-14,16,19H,4-5,8-10,12H2/t13-,14+,16+/m1/s1
InChIKeyYUQOEQDQEYHFTG-YCPHGPKFSA-N
MW299.37 g/mol
LogP1.70
Rot. Bonds4

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

(2S)-1-[(2S,5R)-5-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 11604004) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S)-1-[(2S,5R)-5-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,5R)-5-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID11604004
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(2S)-1-[(2S,5R)-5-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccccc2)N1
InChIInChI=1S/C17H21N3O2/c18-11-14-5-4-10-20(14)17(21)16-9-8-13(19-16)12-22-15-6-2-1-3-7-15/h1-3,6-7,13-14,16,19H,4-5,8-10,12H2/t13-,14+,16+/m1/s1
InChIKeyYUQOEQDQEYHFTG-YCPHGPKFSA-N
XLogP1.70
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5R)-5-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,5R)-5-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 11604004) is (2S)-1-[(2S,5R)-5-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,5R)-5-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,5R)-5-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccccc2)N1.
What is the InChIKey of (2S)-1-[(2S,5R)-5-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is YUQOEQDQEYHFTG-YCPHGPKFSA-N. The full InChI is InChI=1S/C17H21N3O2/c18-11-14-5-4-10-20(14)17(21)16-9-8-13(19-16)12-22-15-6-2-1-3-7-15/h1-3,6-7,13-14,16,19H,4-5,8-10,12H2/t13-,14+,16+/m1/s1.
What are the key properties of (2S)-1-[(2S,5R)-5-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,5R)-5-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 299.37 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,5R)-5-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11604004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).