tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate

C12H20O2 — CID 101004944

IUPACtert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)C1[C@H]2CCCC[C@@H]12
InChIInChI=1S/C12H20O2/c1-12(2,3)14-11(13)10-8-6-4-5-7-9(8)10/h8-10H,4-7H2,1-3H3/t8-,9+,10?
InChIKeyRCMOZTXHVWOUGV-ULKQDVFKSA-N
MW196.29 g/mol
LogP2.76
Rot. Bonds1

About tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate

tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 101004944) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
PubChem CID101004944
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nametert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)C1[C@H]2CCCC[C@@H]12
InChIInChI=1S/C12H20O2/c1-12(2,3)14-11(13)10-8-6-4-5-7-9(8)10/h8-10H,4-7H2,1-3H3/t8-,9+,10?
InChIKeyRCMOZTXHVWOUGV-ULKQDVFKSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl cyclododecanecarboxylate
CID 154013086
tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 91040516
tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate
CID 155973289
6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid
CID 90106539
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate
CID 69151108
tert-butyl (2R)-1-(bicyclo[3.1.0]hexane-6-carbonyl)pyrrolidine-2-carboxylate
CID 81002521
tert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 58855747
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
tert-butyl 2-(bicyclo[4.1.0]heptane-7-carbonyl)pyrazolidine-1-carboxylate
CID 84593243

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate (CID 101004944) is tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate is CC(C)(C)OC(=O)C1[C@H]2CCCC[C@@H]12.
What is the InChIKey of tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is RCMOZTXHVWOUGV-ULKQDVFKSA-N. The full InChI is InChI=1S/C12H20O2/c1-12(2,3)14-11(13)10-8-6-4-5-7-9(8)10/h8-10H,4-7H2,1-3H3/t8-,9+,10?.
What are the key properties of tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate?
tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 196.29 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 101004944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).