tert-butyl N-(1-formyl-2-bicyclo[2.2.1]heptanyl)carbamate

C13H21NO3 — CID 138987635

IUPACtert-butyl N-(1-formyl-2-bicyclo[2.2.1]heptanyl)carbamate
SMILESCC(C)(C)OC(=O)NC1CC2CCC1(C=O)C2
InChIInChI=1S/C13H21NO3/c1-12(2,3)17-11(16)14-10-6-9-4-5-13(10,7-9)8-15/h8-10H,4-7H2,1-3H3,(H,14,16)
InChIKeyHSLBRTPICUZCQN-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.27
Rot. Bonds2

About tert-butyl N-(1-formyl-2-bicyclo[2.2.1]heptanyl)carbamate

tert-butyl N-(1-formyl-2-bicyclo[2.2.1]heptanyl)carbamate (PubChem CID 138987635) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl N-(1-formyl-2-bicyclo[2.2.1]heptanyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-formyl-2-bicyclo[2.2.1]heptanyl)carbamate
PubChem CID138987635
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl N-(1-formyl-2-bicyclo[2.2.1]heptanyl)carbamate
SMILESCC(C)(C)OC(=O)NC1CC2CCC1(C=O)C2
InChIInChI=1S/C13H21NO3/c1-12(2,3)17-11(16)14-10-6-9-4-5-13(10,7-9)8-15/h8-10H,4-7H2,1-3H3,(H,14,16)
InChIKeyHSLBRTPICUZCQN-UHFFFAOYSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-spiro[2.4]heptan-2-yl]carbamate
CID 98042480
tert-butyl N-(2,2-dimethylcyclopropyl)carbamate
CID 65142866
tert-butyl N-spiro[2.5]octan-2-ylcarbamate
CID 86276839
tert-butyl N-[(1S)-2,2-difluorocyclopropyl]carbamate
CID 52908307
tert-butyl N-[(1S,4R)-2-formyl-4-hydroxy-4-methylcyclohexyl]carbamate
CID 170212604
tert-butyl N-(2,2-difluorocyclopentyl)carbamate
CID 66792233
tert-butyl N-(2,2-difluorocyclohexyl)carbamate
CID 70317429
tert-butyl N-[2-hydroxy-2-(oxiran-2-yl)cyclopropyl]carbamate
CID 59351920
tert-butyl N-spiro[3.3]heptan-2-ylcarbamate
CID 129317691
tert-butyl N-(6-azaspiro[3.5]nonan-9-yl)carbamate;hydrochloride
CID 138040815
4-cyclopropyl-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 165462591
tert-butyl N-(2-acetyl-2-methylcyclopentyl)carbamate
CID 165465207

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-formyl-2-bicyclo[2.2.1]heptanyl)carbamate?
The IUPAC name of tert-butyl N-(1-formyl-2-bicyclo[2.2.1]heptanyl)carbamate (CID 138987635) is tert-butyl N-(1-formyl-2-bicyclo[2.2.1]heptanyl)carbamate.
What is the SMILES notation for tert-butyl N-(1-formyl-2-bicyclo[2.2.1]heptanyl)carbamate?
The canonical SMILES for tert-butyl N-(1-formyl-2-bicyclo[2.2.1]heptanyl)carbamate is CC(C)(C)OC(=O)NC1CC2CCC1(C=O)C2.
What is the InChIKey of tert-butyl N-(1-formyl-2-bicyclo[2.2.1]heptanyl)carbamate?
The InChIKey is HSLBRTPICUZCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-12(2,3)17-11(16)14-10-6-9-4-5-13(10,7-9)8-15/h8-10H,4-7H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-(1-formyl-2-bicyclo[2.2.1]heptanyl)carbamate?
tert-butyl N-(1-formyl-2-bicyclo[2.2.1]heptanyl)carbamate has a molecular weight of 239.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-formyl-2-bicyclo[2.2.1]heptanyl)carbamate is sourced from PubChem (CID 138987635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).