methyl 1-(3-bromo-4-propan-2-yloxyphenyl)cyclopropane-1-carboxylate

C14H17BrO3 — CID 105426599

IUPACmethyl 1-(3-bromo-4-propan-2-yloxyphenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(OC(C)C)c(Br)c2)CC1
InChIInChI=1S/C14H17BrO3/c1-9(2)18-12-5-4-10(8-11(12)15)14(6-7-14)13(16)17-3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyGZRFASNVRYPGKQ-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.44
Rot. Bonds4

About methyl 1-(3-bromo-4-propan-2-yloxyphenyl)cyclopropane-1-carboxylate

methyl 1-(3-bromo-4-propan-2-yloxyphenyl)cyclopropane-1-carboxylate (PubChem CID 105426599) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is methyl 1-(3-bromo-4-propan-2-yloxyphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromo-4-propan-2-yloxyphenyl)cyclopropane-1-carboxylate
PubChem CID105426599
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Namemethyl 1-(3-bromo-4-propan-2-yloxyphenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(OC(C)C)c(Br)c2)CC1
InChIInChI=1S/C14H17BrO3/c1-9(2)18-12-5-4-10(8-11(12)15)14(6-7-14)13(16)17-3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyGZRFASNVRYPGKQ-UHFFFAOYSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate
CID 116963863
methyl 1-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate
CID 90298966
methyl 2-(3-bromo-4-propan-2-yloxyphenyl)propanoate
CID 105426774
methyl 1-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxylate
CID 116963958
methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate
CID 59129309
methyl 1-(3-chloro-4-propan-2-ylsulfanylphenyl)cyclopropane-1-carboxylate
CID 105426605
1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117498388
methyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate
CID 116963848
methyl 1-(3-methylphenyl)cyclopropane-1-carboxylate
CID 105444214
methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
CID 75487937
1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carbohydrazide
CID 116844512
1-(3-methyl-4-propan-2-yloxyphenyl)cyclobutane-1-carboxylic acid
CID 117373867

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromo-4-propan-2-yloxyphenyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(3-bromo-4-propan-2-yloxyphenyl)cyclopropane-1-carboxylate (CID 105426599) is methyl 1-(3-bromo-4-propan-2-yloxyphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-bromo-4-propan-2-yloxyphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(3-bromo-4-propan-2-yloxyphenyl)cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(OC(C)C)c(Br)c2)CC1.
What is the InChIKey of methyl 1-(3-bromo-4-propan-2-yloxyphenyl)cyclopropane-1-carboxylate?
The InChIKey is GZRFASNVRYPGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-9(2)18-12-5-4-10(8-11(12)15)14(6-7-14)13(16)17-3/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of methyl 1-(3-bromo-4-propan-2-yloxyphenyl)cyclopropane-1-carboxylate?
methyl 1-(3-bromo-4-propan-2-yloxyphenyl)cyclopropane-1-carboxylate has a molecular weight of 313.19 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromo-4-propan-2-yloxyphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 105426599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).