tert-butyl 1-methoxycyclopropane-1-carboxylate

C9H16O3 — CID 156662901

IUPACtert-butyl 1-methoxycyclopropane-1-carboxylate
SMILESCOC1(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C9H16O3/c1-8(2,3)12-7(10)9(11-4)5-6-9/h5-6H2,1-4H3
InChIKeyWFMSYGINRBCUMN-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds2

About tert-butyl 1-methoxycyclopropane-1-carboxylate

tert-butyl 1-methoxycyclopropane-1-carboxylate (PubChem CID 156662901) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is tert-butyl 1-methoxycyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methoxycyclopropane-1-carboxylate
PubChem CID156662901
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nametert-butyl 1-methoxycyclopropane-1-carboxylate
SMILESCOC1(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C9H16O3/c1-8(2,3)12-7(10)9(11-4)5-6-9/h5-6H2,1-4H3
InChIKeyWFMSYGINRBCUMN-UHFFFAOYSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 87631094
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
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2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid
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1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methoxycyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 1-methoxycyclopropane-1-carboxylate (CID 156662901) is tert-butyl 1-methoxycyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-methoxycyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 1-methoxycyclopropane-1-carboxylate is COC1(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 1-methoxycyclopropane-1-carboxylate?
The InChIKey is WFMSYGINRBCUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(2,3)12-7(10)9(11-4)5-6-9/h5-6H2,1-4H3.
What are the key properties of tert-butyl 1-methoxycyclopropane-1-carboxylate?
tert-butyl 1-methoxycyclopropane-1-carboxylate has a molecular weight of 172.22 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methoxycyclopropane-1-carboxylate is sourced from PubChem (CID 156662901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).