tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate

C11H18O2 — CID 130268262

IUPACtert-butyl 2-methylspiro[2.2]pentane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CC12CC2
InChIInChI=1S/C11H18O2/c1-9(2,3)13-8(12)10(4)7-11(10)5-6-11/h5-7H2,1-4H3
InChIKeyAORFAGGWUUTRGV-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.52
Rot. Bonds1

About tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate

tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate (PubChem CID 130268262) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methylspiro[2.2]pentane-2-carboxylate
PubChem CID130268262
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nametert-butyl 2-methylspiro[2.2]pentane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CC12CC2
InChIInChI=1S/C11H18O2/c1-9(2,3)13-8(12)10(4)7-11(10)5-6-11/h5-7H2,1-4H3
InChIKeyAORFAGGWUUTRGV-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-methylspiro[2.2]pentane-2-carboxylate
CID 580337
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tert-butyl 2-methylthiolane-2-carboxylate
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ditert-butyl aziridine-2,2-dicarboxylate
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(2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
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tert-butyl 5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylate
CID 167717750
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CID 125426362

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate?
The IUPAC name of tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate (CID 130268262) is tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate.
What is the SMILES notation for tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate?
The canonical SMILES for tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate is CC(C)(C)OC(=O)C1(C)CC12CC2.
What is the InChIKey of tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate?
The InChIKey is AORFAGGWUUTRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-9(2,3)13-8(12)10(4)7-11(10)5-6-11/h5-7H2,1-4H3.
What are the key properties of tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate?
tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate is sourced from PubChem (CID 130268262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).