tert-butyl N-(2,2-dimethyl-6-prop-1-en-2-yl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl)carbamate

C16H27NO4 — CID 123613003

IUPACtert-butyl N-(2,2-dimethyl-6-prop-1-en-2-yl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl)carbamate
SMILESC=C(C)C1CCC2(NC(=O)OC(C)(C)C)OC(C)(C)OC12
InChIInChI=1S/C16H27NO4/c1-10(2)11-8-9-16(12(11)19-15(6,7)21-16)17-13(18)20-14(3,4)5/h11-12H,1,8-9H2,2-7H3,(H,17,18)
InChIKeyIAAQGNWODQMTBZ-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.35
Rot. Bonds2

About tert-butyl N-(2,2-dimethyl-6-prop-1-en-2-yl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl)carbamate

tert-butyl N-(2,2-dimethyl-6-prop-1-en-2-yl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl)carbamate (PubChem CID 123613003) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is tert-butyl N-(2,2-dimethyl-6-prop-1-en-2-yl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2-dimethyl-6-prop-1-en-2-yl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl)carbamate
PubChem CID123613003
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Nametert-butyl N-(2,2-dimethyl-6-prop-1-en-2-yl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl)carbamate
SMILESC=C(C)C1CCC2(NC(=O)OC(C)(C)C)OC(C)(C)OC12
InChIInChI=1S/C16H27NO4/c1-10(2)11-8-9-16(12(11)19-15(6,7)21-16)17-13(18)20-14(3,4)5/h11-12H,1,8-9H2,2-7H3,(H,17,18)
InChIKeyIAAQGNWODQMTBZ-UHFFFAOYSA-N
XLogP3.35
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(1'S,2'S,4S,6'S,8'R,11'S,12'R)-12'-ethenyl-11'-hydroxy-2,2,4',4'-tetramethyl-10'-oxospiro[1,3-dioxolane-4,7'-3,5,9-trioxatricyclo[6.3.1.02,6]dodecane]-1'-yl]carbamate
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tert-butyl N-(2-acetyl-2-methylcyclopentyl)carbamate
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tert-butyl N-(1,4-dimethylpiperidin-4-yl)carbamate;ethane
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tert-butyl N-[(1R,5aR,5bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2-dimethyl-6-prop-1-en-2-yl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl)carbamate?
The IUPAC name of tert-butyl N-(2,2-dimethyl-6-prop-1-en-2-yl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl)carbamate (CID 123613003) is tert-butyl N-(2,2-dimethyl-6-prop-1-en-2-yl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2,2-dimethyl-6-prop-1-en-2-yl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl)carbamate?
The canonical SMILES for tert-butyl N-(2,2-dimethyl-6-prop-1-en-2-yl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl)carbamate is C=C(C)C1CCC2(NC(=O)OC(C)(C)C)OC(C)(C)OC12.
What is the InChIKey of tert-butyl N-(2,2-dimethyl-6-prop-1-en-2-yl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl)carbamate?
The InChIKey is IAAQGNWODQMTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-10(2)11-8-9-16(12(11)19-15(6,7)21-16)17-13(18)20-14(3,4)5/h11-12H,1,8-9H2,2-7H3,(H,17,18).
What are the key properties of tert-butyl N-(2,2-dimethyl-6-prop-1-en-2-yl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl)carbamate?
tert-butyl N-(2,2-dimethyl-6-prop-1-en-2-yl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl)carbamate has a molecular weight of 297.39 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,2-dimethyl-6-prop-1-en-2-yl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl)carbamate is sourced from PubChem (CID 123613003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).