cis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate

C9H15BrO2 — CID 155978160

IUPACcis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H]1CBr
InChIInChI=1S/C9H15BrO2/c1-9(2,3)12-8(11)7-4-6(7)5-10/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeyDBDHFVMYOFKQKW-NKWVEPMBSA-N
MW235.12 g/mol
LogP2.36
Rot. Bonds2

About cis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate

cis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate (PubChem CID 155978160) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is cis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate
PubChem CID155978160
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Namecis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H]1CBr
InChIInChI=1S/C9H15BrO2/c1-9(2,3)12-8(11)7-4-6(7)5-10/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeyDBDHFVMYOFKQKW-NKWVEPMBSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-ethylcyclopropane-1-carboxylate
CID 58558860
cis-tert-butyl (1S,2R)-2-(2-hydroxyethyl)cyclopropane-1-carboxylate
CID 163289447
tert-butyl 2-(4-chlorobutyl)cyclopropane-1-carboxylate
CID 139889580
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 118566012
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl 4-chloro-2-ethylcyclohexane-1-carboxylate
CID 169187536
cis-tert-butyl (1S,2S)-2-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 169232126
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
CID 91480700
tert-butyl 2-ethenylcyclopropane-1-carboxylate
CID 14140138
tert-butyl 2-formylcyclobutane-1-carboxylate
CID 165438429

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate (CID 155978160) is cis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@H]1CBr.
What is the InChIKey of cis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate?
The InChIKey is DBDHFVMYOFKQKW-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-9(2,3)12-8(11)7-4-6(7)5-10/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1.
What are the key properties of cis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate?
cis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate has a molecular weight of 235.12 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 155978160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).