bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate

C17H29NO3 — CID 174479814

IUPACbicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate
SMILESC1CC2CCC12.CC(C)(C)OC(=O)N1CCC(C=O)CC1
InChIInChI=1S/C11H19NO3.C6H10/c1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;1-2-6-4-3-5(1)6/h8-9H,4-7H2,1-3H3;5-6H,1-4H2
InChIKeyOOTLMCMMHGNULQ-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.64
Rot. Bonds1

About bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate

bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate (PubChem CID 174479814) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate
PubChem CID174479814
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Namebicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate
SMILESC1CC2CCC12.CC(C)(C)OC(=O)N1CCC(C=O)CC1
InChIInChI=1S/C11H19NO3.C6H10/c1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;1-2-6-4-3-5(1)6/h8-9H,4-7H2,1-3H3;5-6H,1-4H2
InChIKeyOOTLMCMMHGNULQ-UHFFFAOYSA-N
XLogP3.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.64
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 4-formylpiperidine-1-carboxylate;methanol
CID 162380340
tert-butyl 4-(2,2-dibromoethenyl)piperidine-1-carboxylate
CID 11474132
tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 135345221
tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate
CID 156709755
tert-butyl 4-[(1Z)-buta-1,3-dienyl]piperidine-1-carboxylate
CID 134982303
tert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 122714834
tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate;pyridine
CID 177023787
tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778
tert-butyl 2-cyclohexyl-4-formylpiperidine-1-carboxylate
CID 141078982
tert-butyl 3-formyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 171372841
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate?
The IUPAC name of bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate (CID 174479814) is bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate.
What is the SMILES notation for bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate?
The canonical SMILES for bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate is C1CC2CCC12.CC(C)(C)OC(=O)N1CCC(C=O)CC1.
What is the InChIKey of bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate?
The InChIKey is OOTLMCMMHGNULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3.C6H10/c1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;1-2-6-4-3-5(1)6/h8-9H,4-7H2,1-3H3;5-6H,1-4H2.
What are the key properties of bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate?
bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate is sourced from PubChem (CID 174479814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).