trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate

C9H14O3 — CID 131114083

IUPACtrans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]1C(C)=O
InChIInChI=1S/C9H14O3/c1-6(10)7-4-3-5-8(7)9(11)12-2/h7-8H,3-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyVOHALMAIQZBHMK-JGVFFNPUSA-N
MW170.21 g/mol
LogP1.16
Rot. Bonds2

About trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate

trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate (PubChem CID 131114083) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate
PubChem CID131114083
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nametrans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]1C(C)=O
InChIInChI=1S/C9H14O3/c1-6(10)7-4-3-5-8(7)9(11)12-2/h7-8H,3-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyVOHALMAIQZBHMK-JGVFFNPUSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate
CID 6932414
1-(2-acetylcyclopentyl)ethanone;cyclopentane;iron
CID 158478466
methyl 2-methylcyclopentane-1-carboxylate
CID 13435361
trans-1-O-tert-butyl 2-O-methyl (1R,2R)-cyclopentane-1,2-dicarboxylate
CID 70286212
methyl (1S)-2-methoxycyclopentane-1-carboxylate
CID 59162842
methyl 2-bromocyclopentane-1-carboxylate
CID 165357827
methyl 2-(2-methoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 86175836
dimethyl 9-oxabicyclo[6.1.0]nonane-3,4-dicarboxylate
CID 163859276
trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid
CID 98774560
methyl (2R)-2-(hydroxymethyl)cyclopentane-1-carboxylate
CID 15712735
trans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate
CID 45081202
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate (CID 131114083) is trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate is COC(=O)[C@@H]1CCC[C@H]1C(C)=O.
What is the InChIKey of trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate?
The InChIKey is VOHALMAIQZBHMK-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(10)7-4-3-5-8(7)9(11)12-2/h7-8H,3-5H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate?
trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate is sourced from PubChem (CID 131114083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).