tert-butyl 1-(5-chloro-2-spiro[3.3]hept-2-en-2-ylphenoxy)cyclopropane-1-carboxylate

C21H25ClO3 — CID 156782014

IUPACtert-butyl 1-(5-chloro-2-spiro[3.3]hept-2-en-2-ylphenoxy)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(Oc2cc(Cl)ccc2C2=CC3(CCC3)C2)CC1
InChIInChI=1S/C21H25ClO3/c1-19(2,3)25-18(23)21(9-10-21)24-17-11-15(22)5-6-16(17)14-12-20(13-14)7-4-8-20/h5-6,11-12H,4,7-10,13H2,1-3H3
InChIKeySXOVQHDTXHQLDE-UHFFFAOYSA-N
MW360.88 g/mol
LogP5.55
Rot. Bonds4

About tert-butyl 1-(5-chloro-2-spiro[3.3]hept-2-en-2-ylphenoxy)cyclopropane-1-carboxylate

tert-butyl 1-(5-chloro-2-spiro[3.3]hept-2-en-2-ylphenoxy)cyclopropane-1-carboxylate (PubChem CID 156782014) has the molecular formula C21H25ClO3 and a molecular weight of 360.88 g/mol. Its IUPAC name is tert-butyl 1-(5-chloro-2-spiro[3.3]hept-2-en-2-ylphenoxy)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(5-chloro-2-spiro[3.3]hept-2-en-2-ylphenoxy)cyclopropane-1-carboxylate
PubChem CID156782014
Molecular FormulaC21H25ClO3
Molecular Weight360.88 g/mol
Exact Mass360.15
IUPAC Nametert-butyl 1-(5-chloro-2-spiro[3.3]hept-2-en-2-ylphenoxy)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(Oc2cc(Cl)ccc2C2=CC3(CCC3)C2)CC1
InChIInChI=1S/C21H25ClO3/c1-19(2,3)25-18(23)21(9-10-21)24-17-11-15(22)5-6-16(17)14-12-20(13-14)7-4-8-20/h5-6,11-12H,4,7-10,13H2,1-3H3
InChIKeySXOVQHDTXHQLDE-UHFFFAOYSA-N
XLogP5.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.88
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 1-[5-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]cyclopropane-1-carboxylate
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tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(5-chloro-2-spiro[3.3]hept-2-en-2-ylphenoxy)cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 1-(5-chloro-2-spiro[3.3]hept-2-en-2-ylphenoxy)cyclopropane-1-carboxylate (CID 156782014) is tert-butyl 1-(5-chloro-2-spiro[3.3]hept-2-en-2-ylphenoxy)cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-(5-chloro-2-spiro[3.3]hept-2-en-2-ylphenoxy)cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 1-(5-chloro-2-spiro[3.3]hept-2-en-2-ylphenoxy)cyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1(Oc2cc(Cl)ccc2C2=CC3(CCC3)C2)CC1.
What is the InChIKey of tert-butyl 1-(5-chloro-2-spiro[3.3]hept-2-en-2-ylphenoxy)cyclopropane-1-carboxylate?
The InChIKey is SXOVQHDTXHQLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO3/c1-19(2,3)25-18(23)21(9-10-21)24-17-11-15(22)5-6-16(17)14-12-20(13-14)7-4-8-20/h5-6,11-12H,4,7-10,13H2,1-3H3.
What are the key properties of tert-butyl 1-(5-chloro-2-spiro[3.3]hept-2-en-2-ylphenoxy)cyclopropane-1-carboxylate?
tert-butyl 1-(5-chloro-2-spiro[3.3]hept-2-en-2-ylphenoxy)cyclopropane-1-carboxylate has a molecular weight of 360.88 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(5-chloro-2-spiro[3.3]hept-2-en-2-ylphenoxy)cyclopropane-1-carboxylate is sourced from PubChem (CID 156782014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).