(2S)-1-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C18H23N3O3 — CID 11561317

IUPAC(2S)-1-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)cc1
InChIInChI=1S/C18H23N3O3/c1-23-15-5-7-16(8-6-15)24-12-13-4-9-17(20-13)18(22)21-10-2-3-14(21)11-19/h5-8,13-14,17,20H,2-4,9-10,12H2,1H3/t13-,14+,17+/m1/s1
InChIKeyFSKIXIBBRJSXJE-KEYYUXOJSA-N
MW329.40 g/mol
LogP1.71
Rot. Bonds5

About (2S)-1-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 11561317) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S)-1-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID11561317
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(2S)-1-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)cc1
InChIInChI=1S/C18H23N3O3/c1-23-15-5-7-16(8-6-15)24-12-13-4-9-17(20-13)18(22)21-10-2-3-14(21)11-19/h5-8,13-14,17,20H,2-4,9-10,12H2,1H3/t13-,14+,17+/m1/s1
InChIKeyFSKIXIBBRJSXJE-KEYYUXOJSA-N
XLogP1.71
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 11561317) is (2S)-1-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is COc1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)cc1.
What is the InChIKey of (2S)-1-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is FSKIXIBBRJSXJE-KEYYUXOJSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-23-15-5-7-16(8-6-15)24-12-13-4-9-17(20-13)18(22)21-10-2-3-14(21)11-19/h5-8,13-14,17,20H,2-4,9-10,12H2,1H3/t13-,14+,17+/m1/s1.
What are the key properties of (2S)-1-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 329.40 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11561317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).