trans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate

C8H13ClO2 — CID 14435921

IUPACtrans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@H](Cl)C1
InChIInChI=1S/C8H13ClO2/c1-8(7(10)11-2)4-3-6(9)5-8/h6H,3-5H2,1-2H3/t6-,8+/m0/s1
InChIKeyPGJFNIKLAOXZMG-POYBYMJQSA-N
MW176.64 g/mol
LogP1.96
Rot. Bonds1

About trans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate

trans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate (PubChem CID 14435921) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is trans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate
PubChem CID14435921
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Nametrans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@H](Cl)C1
InChIInChI=1S/C8H13ClO2/c1-8(7(10)11-2)4-3-6(9)5-8/h6H,3-5H2,1-2H3/t6-,8+/m0/s1
InChIKeyPGJFNIKLAOXZMG-POYBYMJQSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 51.96
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-methyl (1S,3R)-3-hydroxy-1-methylcyclopentane-1-carboxylate
CID 99866879
methyl 3-methoxy-1-methylcyclopentane-1-carboxylate
CID 141171024
trans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid
CID 121455557
methyl 4-iodo-1-methylcyclohexane-1-carboxylate
CID 121364070
methyl 4-(chloromethyl)-1-methylcyclohexane-1-carboxylate
CID 573215
4-chloro-1-methylcyclohexane-1-carboxylic acid
CID 12547623
methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate
CID 159107949
methyl 1-methyl-3-(methylcarbamoyl)cyclobutane-1-carboxylate
CID 59811806
methyl (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 130762589
methyl 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
CID 130001074
methyl 3-cyano-1-methylcyclobutane-1-carboxylate
CID 173252740
methyl 6-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-6-carboxylate
CID 177208928

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate (CID 14435921) is trans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate is COC(=O)[C@]1(C)CC[C@H](Cl)C1.
What is the InChIKey of trans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate?
The InChIKey is PGJFNIKLAOXZMG-POYBYMJQSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-8(7(10)11-2)4-3-6(9)5-8/h6H,3-5H2,1-2H3/t6-,8+/m0/s1.
What are the key properties of trans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate?
trans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate has a molecular weight of 176.64 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 14435921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).