4-[10-[(2R,3S,4S)-4-amino-3-hydroxypyrrolidin-2-yl]decoxymethyl]benzonitrile

C22H35N3O2 — CID 160942801

IUPAC4-[10-[(2R,3S,4S)-4-amino-3-hydroxypyrrolidin-2-yl]decoxymethyl]benzonitrile
SMILESN#Cc1ccc(COCCCCCCCCCC[C@H]2NC[C@H](N)[C@@H]2O)cc1
InChIInChI=1S/C22H35N3O2/c23-15-18-10-12-19(13-11-18)17-27-14-8-6-4-2-1-3-5-7-9-21-22(26)20(24)16-25-21/h10-13,20-22,25-26H,1-9,14,16-17,24H2/t20-,21+,22-/m0/s1
InChIKeySUSNESXAWWIQRE-BDTNDASRSA-N
MW373.54 g/mol
LogP3.25
Rot. Bonds13

About 4-[10-[(2R,3S,4S)-4-amino-3-hydroxypyrrolidin-2-yl]decoxymethyl]benzonitrile

4-[10-[(2R,3S,4S)-4-amino-3-hydroxypyrrolidin-2-yl]decoxymethyl]benzonitrile (PubChem CID 160942801) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 4-[10-[(2R,3S,4S)-4-amino-3-hydroxypyrrolidin-2-yl]decoxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[10-[(2R,3S,4S)-4-amino-3-hydroxypyrrolidin-2-yl]decoxymethyl]benzonitrile
PubChem CID160942801
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name4-[10-[(2R,3S,4S)-4-amino-3-hydroxypyrrolidin-2-yl]decoxymethyl]benzonitrile
SMILESN#Cc1ccc(COCCCCCCCCCC[C@H]2NC[C@H](N)[C@@H]2O)cc1
InChIInChI=1S/C22H35N3O2/c23-15-18-10-12-19(13-11-18)17-27-14-8-6-4-2-1-3-5-7-9-21-22(26)20(24)16-25-21/h10-13,20-22,25-26H,1-9,14,16-17,24H2/t20-,21+,22-/m0/s1
InChIKeySUSNESXAWWIQRE-BDTNDASRSA-N
XLogP3.25
TPSA91.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[10-[(2R,3S,4S)-4-amino-3-hydroxypyrrolidin-2-yl]decoxymethyl]benzonitrile?
The IUPAC name of 4-[10-[(2R,3S,4S)-4-amino-3-hydroxypyrrolidin-2-yl]decoxymethyl]benzonitrile (CID 160942801) is 4-[10-[(2R,3S,4S)-4-amino-3-hydroxypyrrolidin-2-yl]decoxymethyl]benzonitrile.
What is the SMILES notation for 4-[10-[(2R,3S,4S)-4-amino-3-hydroxypyrrolidin-2-yl]decoxymethyl]benzonitrile?
The canonical SMILES for 4-[10-[(2R,3S,4S)-4-amino-3-hydroxypyrrolidin-2-yl]decoxymethyl]benzonitrile is N#Cc1ccc(COCCCCCCCCCC[C@H]2NC[C@H](N)[C@@H]2O)cc1.
What is the InChIKey of 4-[10-[(2R,3S,4S)-4-amino-3-hydroxypyrrolidin-2-yl]decoxymethyl]benzonitrile?
The InChIKey is SUSNESXAWWIQRE-BDTNDASRSA-N. The full InChI is InChI=1S/C22H35N3O2/c23-15-18-10-12-19(13-11-18)17-27-14-8-6-4-2-1-3-5-7-9-21-22(26)20(24)16-25-21/h10-13,20-22,25-26H,1-9,14,16-17,24H2/t20-,21+,22-/m0/s1.
What are the key properties of 4-[10-[(2R,3S,4S)-4-amino-3-hydroxypyrrolidin-2-yl]decoxymethyl]benzonitrile?
4-[10-[(2R,3S,4S)-4-amino-3-hydroxypyrrolidin-2-yl]decoxymethyl]benzonitrile has a molecular weight of 373.54 g/mol, XLogP of 3.25, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[(2R,3S,4S)-4-amino-3-hydroxypyrrolidin-2-yl]decoxymethyl]benzonitrile is sourced from PubChem (CID 160942801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).