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

C18H23N3O2 — CID 11654810

IUPAC(2S)-1-[(2S,5R)-5-[(4-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCc1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)cc1
InChIInChI=1S/C18H23N3O2/c1-13-4-7-16(8-5-13)23-12-14-6-9-17(20-14)18(22)21-10-2-3-15(21)11-19/h4-5,7-8,14-15,17,20H,2-3,6,9-10,12H2,1H3/t14-,15+,17+/m1/s1
InChIKeyGZDHEWQMIYTVBI-VYDXJSESSA-N
MW313.40 g/mol
LogP2.01
Rot. Bonds4

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

(2S)-1-[(2S,5R)-5-[(4-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 11654810) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2S)-1-[(2S,5R)-5-[(4-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,5R)-5-[(4-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID11654810
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(2S)-1-[(2S,5R)-5-[(4-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCc1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)cc1
InChIInChI=1S/C18H23N3O2/c1-13-4-7-16(8-5-13)23-12-14-6-9-17(20-14)18(22)21-10-2-3-15(21)11-19/h4-5,7-8,14-15,17,20H,2-3,6,9-10,12H2,1H3/t14-,15+,17+/m1/s1
InChIKeyGZDHEWQMIYTVBI-VYDXJSESSA-N
XLogP2.01
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.01
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-[(4-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,5R)-5-[(4-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 11654810) is (2S)-1-[(2S,5R)-5-[(4-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,5R)-5-[(4-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,5R)-5-[(4-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is Cc1ccc(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-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is GZDHEWQMIYTVBI-VYDXJSESSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13-4-7-16(8-5-13)23-12-14-6-9-17(20-14)18(22)21-10-2-3-15(21)11-19/h4-5,7-8,14-15,17,20H,2-3,6,9-10,12H2,1H3/t14-,15+,17+/m1/s1.
What are the key properties of (2S)-1-[(2S,5R)-5-[(4-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,5R)-5-[(4-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 313.40 g/mol, XLogP of 2.01, 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-[(4-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11654810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).