tert-butyl 2-(2-formyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)pyrrolidine-1-carboxylate

C19H31NO3 — CID 101044013

IUPACtert-butyl 2-(2-formyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C1CC2CC(C1C=O)C2(C)C
InChIInChI=1S/C19H31NO3/c1-18(2,3)23-17(22)20-8-6-7-16(20)13-9-12-10-15(14(13)11-21)19(12,4)5/h11-16H,6-10H2,1-5H3
InChIKeyISVKHWKONQVJGX-UHFFFAOYSA-N
MW321.46 g/mol
LogP3.88
Rot. Bonds2

About tert-butyl 2-(2-formyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)pyrrolidine-1-carboxylate

tert-butyl 2-(2-formyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)pyrrolidine-1-carboxylate (PubChem CID 101044013) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is tert-butyl 2-(2-formyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-formyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)pyrrolidine-1-carboxylate
PubChem CID101044013
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Nametert-butyl 2-(2-formyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C1CC2CC(C1C=O)C2(C)C
InChIInChI=1S/C19H31NO3/c1-18(2,3)23-17(22)20-8-6-7-16(20)13-9-12-10-15(14(13)11-21)19(12,4)5/h11-16H,6-10H2,1-5H3
InChIKeyISVKHWKONQVJGX-UHFFFAOYSA-N
XLogP3.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate
CID 97159702
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
tert-butyl 2-(2-hydroxy-5,5-dimethylcyclohexyl)piperidine-1-carboxylate
CID 103724643
tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate
CID 58739322
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573
(1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate
CID 141124477
tert-butyl 2-(4-aminocyclohexyl)pyrrolidine-1-carboxylate
CID 91798850
tert-butyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 3755290
tert-butyl 2-cyclohexyl-4-formylpiperidine-1-carboxylate
CID 141078982
tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-formyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-formyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)pyrrolidine-1-carboxylate (CID 101044013) is tert-butyl 2-(2-formyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-formyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-formyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C1CC2CC(C1C=O)C2(C)C.
What is the InChIKey of tert-butyl 2-(2-formyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)pyrrolidine-1-carboxylate?
The InChIKey is ISVKHWKONQVJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-18(2,3)23-17(22)20-8-6-7-16(20)13-9-12-10-15(14(13)11-21)19(12,4)5/h11-16H,6-10H2,1-5H3.
What are the key properties of tert-butyl 2-(2-formyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2-formyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)pyrrolidine-1-carboxylate has a molecular weight of 321.46 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-formyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 101044013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).