tert-butyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C16H27NO4 — CID 11087794

IUPACtert-butyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=CC1CC1COC(C)(C)O1
InChIInChI=1S/C16H27NO4/c1-15(2,3)21-14(18)17-9-7-6-8-12(17)10-13-11-19-16(4,5)20-13/h6,8,12-13H,7,9-11H2,1-5H3
InChIKeyVDPNHABEAUAYAL-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11087794) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is tert-butyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11087794
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Nametert-butyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=CC1CC1COC(C)(C)O1
InChIInChI=1S/C16H27NO4/c1-15(2,3)21-14(18)17-9-7-6-8-12(17)10-13-11-19-16(4,5)20-13/h6,8,12-13H,7,9-11H2,1-5H3
InChIKeyVDPNHABEAUAYAL-UHFFFAOYSA-N
XLogP3.09
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
CID 45101551
tert-butyl (7R,9R)-7-ethenyl-9-ethyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 57963558
tert-butyl 7-[(E)-3-oxobut-1-enyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 58442865
Tert-butyl 7-ethenyl-9-ethyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 76675966
tert-butyl (7R)-7-ethenyl-9-ethyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 143612548
tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate
CID 11369225
ethyl N-[(2S)-1-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-yl]-N-prop-2-enylcarbamate
CID 16079454
ethyl (2S)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-2,5-dihydropyrrole-1-carboxylate
CID 16079455
tert-butyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 52916323
tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
CID 101453461
tert-butyl (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 102134510

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 11087794) is tert-butyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=CC1CC1COC(C)(C)O1.
What is the InChIKey of tert-butyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VDPNHABEAUAYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-15(2,3)21-14(18)17-9-7-6-8-12(17)10-13-11-19-16(4,5)20-13/h6,8,12-13H,7,9-11H2,1-5H3.
What are the key properties of tert-butyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 297.39 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11087794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).