[(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate

C9H15ClO2 — CID 10012758

IUPAC[(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate
SMILESC[C@H]1[C@@H](OC(=O)CCl)CC[C@@H]1C
InChIInChI=1S/C9H15ClO2/c1-6-3-4-8(7(6)2)12-9(11)5-10/h6-8H,3-5H2,1-2H3/t6-,7+,8-/m0/s1
InChIKeyIDSWSONLPFFENF-RNJXMRFFSA-N
MW190.67 g/mol
LogP2.20
Rot. Bonds2

About [(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate

[(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate (PubChem CID 10012758) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is [(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate.

Molecular Properties

Compound Name[(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate
PubChem CID10012758
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Name[(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate
SMILESC[C@H]1[C@@H](OC(=O)CCl)CC[C@@H]1C
InChIInChI=1S/C9H15ClO2/c1-6-3-4-8(7(6)2)12-9(11)5-10/h6-8H,3-5H2,1-2H3/t6-,7+,8-/m0/s1
InChIKeyIDSWSONLPFFENF-RNJXMRFFSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.20
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

[4-(2-chloroacetyl)oxycyclohexyl] 2-chloroacetate
CID 11587091
[(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate
CID 117070315
[(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate
CID 125035363
[(1S,2S)-2-fluorocycloheptyl] 2-chloroacetate
CID 102243983
bis(2,3,6-trimethylcyclohexyl) carbonate
CID 20659539
bis(5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl) hexanedioate
CID 57065727
(2,4-dimethylcyclohexyl) propanoate
CID 129231866
(3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 2-chloroacetate
CID 58264853
(2,3-dimethylcyclohexyl) N,N-bis(sulfanyl)carbamate
CID 90918290
5-[[(1R,3aR,4S,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-5-oxopentanoic acid
CID 122693460
(2-methylcyclohexyl) propanoate
CID 546179
(2,3,6-trimethylcyclohexyl) carbamate
CID 150007064

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate?
The IUPAC name of [(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate (CID 10012758) is [(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate.
What is the SMILES notation for [(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate?
The canonical SMILES for [(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate is C[C@H]1[C@@H](OC(=O)CCl)CC[C@@H]1C.
What is the InChIKey of [(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate?
The InChIKey is IDSWSONLPFFENF-RNJXMRFFSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-6-3-4-8(7(6)2)12-9(11)5-10/h6-8H,3-5H2,1-2H3/t6-,7+,8-/m0/s1.
What are the key properties of [(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate?
[(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate has a molecular weight of 190.67 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate is sourced from PubChem (CID 10012758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).