2-[(2S)-2-[(2R)-1,1-dimethoxy-2-phenylmethoxypropan-2-yl]pyrrolidin-1-yl]acetonitrile

C18H26N2O3 — CID 11109951

IUPAC2-[(2S)-2-[(2R)-1,1-dimethoxy-2-phenylmethoxypropan-2-yl]pyrrolidin-1-yl]acetonitrile
SMILESCOC(OC)[C@](C)(OCc1ccccc1)[C@@H]1CCCN1CC#N
InChIInChI=1S/C18H26N2O3/c1-18(17(21-2)22-3,16-10-7-12-20(16)13-11-19)23-14-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10,12-14H2,1-3H3/t16-,18+/m0/s1
InChIKeyOWHWSCIKAUMJKE-FUHWJXTLSA-N
MW318.42 g/mol
LogP2.57
Rot. Bonds8

About 2-[(2S)-2-[(2R)-1,1-dimethoxy-2-phenylmethoxypropan-2-yl]pyrrolidin-1-yl]acetonitrile

2-[(2S)-2-[(2R)-1,1-dimethoxy-2-phenylmethoxypropan-2-yl]pyrrolidin-1-yl]acetonitrile (PubChem CID 11109951) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[(2S)-2-[(2R)-1,1-dimethoxy-2-phenylmethoxypropan-2-yl]pyrrolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-2-[(2R)-1,1-dimethoxy-2-phenylmethoxypropan-2-yl]pyrrolidin-1-yl]acetonitrile
PubChem CID11109951
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name2-[(2S)-2-[(2R)-1,1-dimethoxy-2-phenylmethoxypropan-2-yl]pyrrolidin-1-yl]acetonitrile
SMILESCOC(OC)[C@](C)(OCc1ccccc1)[C@@H]1CCCN1CC#N
InChIInChI=1S/C18H26N2O3/c1-18(17(21-2)22-3,16-10-7-12-20(16)13-11-19)23-14-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10,12-14H2,1-3H3/t16-,18+/m0/s1
InChIKeyOWHWSCIKAUMJKE-FUHWJXTLSA-N
XLogP2.57
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[(2S)-2-[(2R)-1,1-dimethoxy-2-phenylmethoxypropan-2-yl]pyrrolidin-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-Methyl-2-phenyl-1,3-dioxa-8-aza-spiro[4.5]decane
CID 13672945
(2S,4S)-4-fluoro-1-methyl-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine
CID 58778459
(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine
CID 10429185
(2S)-2-(methoxymethyl)-1-[(3E)-3-methyl-5-phenylmethoxypenta-1,3-dien-2-yl]pyrrolidine
CID 10979542
(2S)-1-[(3E)-5-methoxy-3-methylpenta-1,3-dien-2-yl]-2-(phenylmethoxymethyl)pyrrolidine
CID 11141154
2-[(2S)-2-[(E,2R,3R,6R)-3-hydroxy-6-methyl-2-phenylmethoxy-9-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]dec-8-en-4-yn-2-yl]pyrrolidin-1-yl]acetonitrile
CID 15119743
tert-butyl N-[(1R)-1-[(4R)-2-phenyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
CID 56958277
(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine
CID 101773081
(2S)-1-[(3E)-3-methyl-5-prop-2-enoxypenta-1,3-dien-2-yl]-2-(phenylmethoxymethyl)pyrrolidine
CID 135075825
1-[(2-Fluorophenyl)methoxy]-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-ol
CID 111753985
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(4-fluorophenyl)-N-methyloxan-4-amine
CID 167932054
benzyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate
CID 10638293

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(2R)-1,1-dimethoxy-2-phenylmethoxypropan-2-yl]pyrrolidin-1-yl]acetonitrile?
The IUPAC name of 2-[(2S)-2-[(2R)-1,1-dimethoxy-2-phenylmethoxypropan-2-yl]pyrrolidin-1-yl]acetonitrile (CID 11109951) is 2-[(2S)-2-[(2R)-1,1-dimethoxy-2-phenylmethoxypropan-2-yl]pyrrolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-2-[(2R)-1,1-dimethoxy-2-phenylmethoxypropan-2-yl]pyrrolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-2-[(2R)-1,1-dimethoxy-2-phenylmethoxypropan-2-yl]pyrrolidin-1-yl]acetonitrile is COC(OC)[C@](C)(OCc1ccccc1)[C@@H]1CCCN1CC#N.
What is the InChIKey of 2-[(2S)-2-[(2R)-1,1-dimethoxy-2-phenylmethoxypropan-2-yl]pyrrolidin-1-yl]acetonitrile?
The InChIKey is OWHWSCIKAUMJKE-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-18(17(21-2)22-3,16-10-7-12-20(16)13-11-19)23-14-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10,12-14H2,1-3H3/t16-,18+/m0/s1.
What are the key properties of 2-[(2S)-2-[(2R)-1,1-dimethoxy-2-phenylmethoxypropan-2-yl]pyrrolidin-1-yl]acetonitrile?
2-[(2S)-2-[(2R)-1,1-dimethoxy-2-phenylmethoxypropan-2-yl]pyrrolidin-1-yl]acetonitrile has a molecular weight of 318.42 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(2R)-1,1-dimethoxy-2-phenylmethoxypropan-2-yl]pyrrolidin-1-yl]acetonitrile is sourced from PubChem (CID 11109951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).