(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine

C18H25NO2 — CID 56651055

IUPAC(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine
SMILESC[C@@H](c1ccccc1)N1CC=CC[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H25NO2/c1-14(15-9-5-4-6-10-15)19-12-8-7-11-16(19)17-13-20-18(2,3)21-17/h4-10,14,16-17H,11-13H2,1-3H3/t14-,16+,17+/m0/s1
InChIKeyWSWHSOGLFDWFIG-USXIJHARSA-N
MW287.40 g/mol
LogP3.53
Rot. Bonds3

About (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine

(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine (PubChem CID 56651055) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine
PubChem CID56651055
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine
SMILESC[C@@H](c1ccccc1)N1CC=CC[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H25NO2/c1-14(15-9-5-4-6-10-15)19-12-8-7-11-16(19)17-13-20-18(2,3)21-17/h4-10,14,16-17H,11-13H2,1-3H3/t14-,16+,17+/m0/s1
InChIKeyWSWHSOGLFDWFIG-USXIJHARSA-N
XLogP3.53
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.53
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

1-Benzyl-4-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperazine
CID 127026552
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CID 127027495
4-Benzyl-1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperidine
CID 127028726
6-Benzyl-7-methyl-1,4-dioxa-7-azaspiro(4,5)decane
CID 128109
1-Benzyl-1-{[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]methyl}piperidinium
CID 5101318
4-{1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}morpholine
CID 68572493
N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.5]decan-3-yl)methanamine
CID 75445606
9-[(4-Fluoro-2-methylphenyl)methyl]-1,4-dioxa-9-azaspiro[4.5]decane
CID 104013520
8-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118746817
8-Benzyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 726449
[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
CID 10858312
(1R,2R,6R,10R)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane
CID 10692883

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine (CID 56651055) is (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine is C[C@@H](c1ccccc1)N1CC=CC[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine?
The InChIKey is WSWHSOGLFDWFIG-USXIJHARSA-N. The full InChI is InChI=1S/C18H25NO2/c1-14(15-9-5-4-6-10-15)19-12-8-7-11-16(19)17-13-20-18(2,3)21-17/h4-10,14,16-17H,11-13H2,1-3H3/t14-,16+,17+/m0/s1.
What are the key properties of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine?
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine has a molecular weight of 287.40 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 56651055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).