cis-(1R,2S)-2-(2-bromoethoxycarbonyl)cyclohexane-1-carboxylate

C10H14BrO4- — CID 7052246

IUPACcis-(1R,2S)-2-(2-bromoethoxycarbonyl)cyclohexane-1-carboxylate
SMILESO=C(OCCBr)[C@H]1CCCC[C@H]1C(=O)[O-]
InChIInChI=1S/C10H15BrO4/c11-5-6-15-10(14)8-4-2-1-3-7(8)9(12)13/h7-8H,1-6H2,(H,12,13)/p-1/t7-,8+/m1/s1
InChIKeyFASMJWBFIFTBBL-SFYZADRCSA-M
MW278.12 g/mol
LogP0.48
Rot. Bonds4

About cis-(1R,2S)-2-(2-bromoethoxycarbonyl)cyclohexane-1-carboxylate

cis-(1R,2S)-2-(2-bromoethoxycarbonyl)cyclohexane-1-carboxylate (PubChem CID 7052246) has the molecular formula C10H14BrO4- and a molecular weight of 278.12 g/mol. Its IUPAC name is cis-(1R,2S)-2-(2-bromoethoxycarbonyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1R,2S)-2-(2-bromoethoxycarbonyl)cyclohexane-1-carboxylate
PubChem CID7052246
Molecular FormulaC10H14BrO4-
Molecular Weight278.12 g/mol
Exact Mass277.01
IUPAC Namecis-(1R,2S)-2-(2-bromoethoxycarbonyl)cyclohexane-1-carboxylate
SMILESO=C(OCCBr)[C@H]1CCCC[C@H]1C(=O)[O-]
InChIInChI=1S/C10H15BrO4/c11-5-6-15-10(14)8-4-2-1-3-7(8)9(12)13/h7-8H,1-6H2,(H,12,13)/p-1/t7-,8+/m1/s1
InChIKeyFASMJWBFIFTBBL-SFYZADRCSA-M
XLogP0.48
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.12
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate
CID 71423369
2-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonyl]cyclohexane-1-carboxylate
CID 167333273
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
bis(2-chloroethyl) cyclohexane-1,2-dicarboxylate
CID 91697761
aluminum;cyclohexane-1,2-dicarboxylate;hydroxide
CID 90236478
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
trans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid
CID 11903798
cis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid
CID 11903802
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
2-bromoethyl N-cyclohexylcarbamate
CID 112683003
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
3-bromopropyl cyclopentanecarboxylate
CID 10776091

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(2-bromoethoxycarbonyl)cyclohexane-1-carboxylate?
The IUPAC name of cis-(1R,2S)-2-(2-bromoethoxycarbonyl)cyclohexane-1-carboxylate (CID 7052246) is cis-(1R,2S)-2-(2-bromoethoxycarbonyl)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1R,2S)-2-(2-bromoethoxycarbonyl)cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1R,2S)-2-(2-bromoethoxycarbonyl)cyclohexane-1-carboxylate is O=C(OCCBr)[C@H]1CCCC[C@H]1C(=O)[O-].
What is the InChIKey of cis-(1R,2S)-2-(2-bromoethoxycarbonyl)cyclohexane-1-carboxylate?
The InChIKey is FASMJWBFIFTBBL-SFYZADRCSA-M. The full InChI is InChI=1S/C10H15BrO4/c11-5-6-15-10(14)8-4-2-1-3-7(8)9(12)13/h7-8H,1-6H2,(H,12,13)/p-1/t7-,8+/m1/s1.
What are the key properties of cis-(1R,2S)-2-(2-bromoethoxycarbonyl)cyclohexane-1-carboxylate?
cis-(1R,2S)-2-(2-bromoethoxycarbonyl)cyclohexane-1-carboxylate has a molecular weight of 278.12 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(2-bromoethoxycarbonyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 7052246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).