cis-(1S,3S)-3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate

C10H16BrO2- — CID 7053976

IUPACcis-(1S,3S)-3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCC1(C)[C@@H](CBr)CC[C@]1(C)C(=O)[O-]
InChIInChI=1S/C10H17BrO2/c1-9(2)7(6-11)4-5-10(9,3)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/p-1/t7-,10-/m1/s1
InChIKeyYQVIHPCUIKAVMS-GMSGAONNSA-M
MW248.14 g/mol
LogP1.57
Rot. Bonds2

About cis-(1S,3S)-3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate

cis-(1S,3S)-3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate (PubChem CID 7053976) has the molecular formula C10H16BrO2- and a molecular weight of 248.14 g/mol. Its IUPAC name is cis-(1S,3S)-3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,3S)-3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate
PubChem CID7053976
Molecular FormulaC10H16BrO2-
Molecular Weight248.14 g/mol
Exact Mass247.03
IUPAC Namecis-(1S,3S)-3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCC1(C)[C@@H](CBr)CC[C@]1(C)C(=O)[O-]
InChIInChI=1S/C10H17BrO2/c1-9(2)7(6-11)4-5-10(9,3)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/p-1/t7-,10-/m1/s1
InChIKeyYQVIHPCUIKAVMS-GMSGAONNSA-M
XLogP1.57
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.14
LogP ≤ 51.57
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

trans-(1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate
CID 7054090
cis-(1S,3S)-1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate
CID 7054124
barium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 158507106
calcium 1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 140570335
3-(bromomethyl)-1,1,2,2-tetramethylcyclopentane
CID 57072074
sodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate
CID 23674493
3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 4675095
bis[2-(bromomethyl)-1-methylcyclopentyl]methanone
CID 142644678
bis[2-(bromomethyl)-1-methylcyclohexyl]methanone
CID 67713362
trans-(1S,2S)-1,2-dimethylcyclopropane-1,2-dicarboxylate
CID 6976393
trans-(1R,3S)-1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylate
CID 6940920
trans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 7315021

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate?
The IUPAC name of cis-(1S,3S)-3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate (CID 7053976) is cis-(1S,3S)-3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for cis-(1S,3S)-3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for cis-(1S,3S)-3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate is CC1(C)[C@@H](CBr)CC[C@]1(C)C(=O)[O-].
What is the InChIKey of cis-(1S,3S)-3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate?
The InChIKey is YQVIHPCUIKAVMS-GMSGAONNSA-M. The full InChI is InChI=1S/C10H17BrO2/c1-9(2)7(6-11)4-5-10(9,3)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/p-1/t7-,10-/m1/s1.
What are the key properties of cis-(1S,3S)-3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate?
cis-(1S,3S)-3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate has a molecular weight of 248.14 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 7053976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).