tert-butyl spiro[2.4]heptane-6-carboxylate

C12H20O2 — CID 141217808

IUPACtert-butyl spiro[2.4]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC2(CC2)C1
InChIInChI=1S/C12H20O2/c1-11(2,3)14-10(13)9-4-5-12(8-9)6-7-12/h9H,4-8H2,1-3H3
InChIKeyFJTUYVPIELSQAV-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.91
Rot. Bonds1

About tert-butyl spiro[2.4]heptane-6-carboxylate

tert-butyl spiro[2.4]heptane-6-carboxylate (PubChem CID 141217808) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is tert-butyl spiro[2.4]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl spiro[2.4]heptane-6-carboxylate
PubChem CID141217808
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nametert-butyl spiro[2.4]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC2(CC2)C1
InChIInChI=1S/C12H20O2/c1-11(2,3)14-10(13)9-4-5-12(8-9)6-7-12/h9H,4-8H2,1-3H3
InChIKeyFJTUYVPIELSQAV-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (3S)-1-azaspiro[2.4]heptane-5-carboxylate
CID 155229416
trans-(1S,3R)-1-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 69457377
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl 2-prop-2-ynyl-2-azaspiro[3.5]nonane-7-carboxylate
CID 176906175
4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate
CID 146665710
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl (3S)-4-hydroxy-3-methyl-2-oxa-1-azaspiro[4.5]decane-8-carboxylate
CID 170924654
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
tert-butyl 1,2-diazaspiro[4.5]decane-8-carboxylate
CID 91033663
3-O-tert-butyl 10-O-methyl 3-azaspiro[5.5]undecane-3,10-dicarboxylate
CID 171921915
6-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2.5]octane-6-carboxylic acid
CID 67007096
tert-butyl thiane-4-carboxylate
CID 118666343

Frequently Asked Questions

What is the IUPAC name of tert-butyl spiro[2.4]heptane-6-carboxylate?
The IUPAC name of tert-butyl spiro[2.4]heptane-6-carboxylate (CID 141217808) is tert-butyl spiro[2.4]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl spiro[2.4]heptane-6-carboxylate?
The canonical SMILES for tert-butyl spiro[2.4]heptane-6-carboxylate is CC(C)(C)OC(=O)C1CCC2(CC2)C1.
What is the InChIKey of tert-butyl spiro[2.4]heptane-6-carboxylate?
The InChIKey is FJTUYVPIELSQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-11(2,3)14-10(13)9-4-5-12(8-9)6-7-12/h9H,4-8H2,1-3H3.
What are the key properties of tert-butyl spiro[2.4]heptane-6-carboxylate?
tert-butyl spiro[2.4]heptane-6-carboxylate has a molecular weight of 196.29 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl spiro[2.4]heptane-6-carboxylate is sourced from PubChem (CID 141217808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).