(3R,4S)-2,2-dimethyl-4-phenylmethoxy-1-prop-2-enylpyrrolidine-3-carbonitrile

C17H22N2O — CID 102175171

IUPAC(3R,4S)-2,2-dimethyl-4-phenylmethoxy-1-prop-2-enylpyrrolidine-3-carbonitrile
SMILESC=CCN1C[C@@H](OCc2ccccc2)[C@@H](C#N)C1(C)C
InChIInChI=1S/C17H22N2O/c1-4-10-19-12-16(15(11-18)17(19,2)3)20-13-14-8-6-5-7-9-14/h4-9,15-16H,1,10,12-13H2,2-3H3/t15-,16-/m1/s1
InChIKeyYVKVSRWISXDWIN-HZPDHXFCSA-N
MW270.38 g/mol
LogP2.99
Rot. Bonds5

About (3R,4S)-2,2-dimethyl-4-phenylmethoxy-1-prop-2-enylpyrrolidine-3-carbonitrile

(3R,4S)-2,2-dimethyl-4-phenylmethoxy-1-prop-2-enylpyrrolidine-3-carbonitrile (PubChem CID 102175171) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (3R,4S)-2,2-dimethyl-4-phenylmethoxy-1-prop-2-enylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-2,2-dimethyl-4-phenylmethoxy-1-prop-2-enylpyrrolidine-3-carbonitrile
PubChem CID102175171
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(3R,4S)-2,2-dimethyl-4-phenylmethoxy-1-prop-2-enylpyrrolidine-3-carbonitrile
SMILESC=CCN1C[C@@H](OCc2ccccc2)[C@@H](C#N)C1(C)C
InChIInChI=1S/C17H22N2O/c1-4-10-19-12-16(15(11-18)17(19,2)3)20-13-14-8-6-5-7-9-14/h4-9,15-16H,1,10,12-13H2,2-3H3/t15-,16-/m1/s1
InChIKeyYVKVSRWISXDWIN-HZPDHXFCSA-N
XLogP2.99
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-ol
CID 11558157
(3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane
CID 71658430
2-ethyl-3,4-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidine
CID 58732890
[(2R,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]methanol
CID 11754618
(1S,5S,6R)-1-ethenyl-6-phenylmethoxy-2-prop-2-enyl-2-azabicyclo[3.3.1]nonan-4-one
CID 71528027
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
CID 44820250
(2R,3R,4R)-2-[(Z)-2-phenylethenyl]-3,4-bis(phenylmethoxy)-1-prop-2-enylpyrrolidine
CID 45380156
4-phenylmethoxy-1-prop-2-enylpiperidine
CID 57075697
(2S,3S,4S,5R)-5-ethenyl-3,4-bis(phenylmethoxy)oxolane-2-carbonitrile
CID 46187979
1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one
CID 11731595
1-[(2R,3S,4R)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one
CID 11731593
(1S,3S,4R)-4-ethenyl-2,2-dimethyl-3-phenylmethoxycyclobutan-1-ol
CID 102188862

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2,2-dimethyl-4-phenylmethoxy-1-prop-2-enylpyrrolidine-3-carbonitrile?
The IUPAC name of (3R,4S)-2,2-dimethyl-4-phenylmethoxy-1-prop-2-enylpyrrolidine-3-carbonitrile (CID 102175171) is (3R,4S)-2,2-dimethyl-4-phenylmethoxy-1-prop-2-enylpyrrolidine-3-carbonitrile.
What is the SMILES notation for (3R,4S)-2,2-dimethyl-4-phenylmethoxy-1-prop-2-enylpyrrolidine-3-carbonitrile?
The canonical SMILES for (3R,4S)-2,2-dimethyl-4-phenylmethoxy-1-prop-2-enylpyrrolidine-3-carbonitrile is C=CCN1C[C@@H](OCc2ccccc2)[C@@H](C#N)C1(C)C.
What is the InChIKey of (3R,4S)-2,2-dimethyl-4-phenylmethoxy-1-prop-2-enylpyrrolidine-3-carbonitrile?
The InChIKey is YVKVSRWISXDWIN-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H22N2O/c1-4-10-19-12-16(15(11-18)17(19,2)3)20-13-14-8-6-5-7-9-14/h4-9,15-16H,1,10,12-13H2,2-3H3/t15-,16-/m1/s1.
What are the key properties of (3R,4S)-2,2-dimethyl-4-phenylmethoxy-1-prop-2-enylpyrrolidine-3-carbonitrile?
(3R,4S)-2,2-dimethyl-4-phenylmethoxy-1-prop-2-enylpyrrolidine-3-carbonitrile has a molecular weight of 270.38 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2,2-dimethyl-4-phenylmethoxy-1-prop-2-enylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 102175171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).