methyl (2S)-2-chloro-2-[(3S)-oxolan-3-yl]acetate

C7H11ClO3 — CID 94376600

IUPACmethyl (2S)-2-chloro-2-[(3S)-oxolan-3-yl]acetate
SMILESCOC(=O)[C@@H](Cl)[C@H]1CCOC1
InChIInChI=1S/C7H11ClO3/c1-10-7(9)6(8)5-2-3-11-4-5/h5-6H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyDAZNCURYSGXYCT-WDSKDSINSA-N
MW178.61 g/mol
LogP0.80
Rot. Bonds2

About methyl (2S)-2-chloro-2-[(3S)-oxolan-3-yl]acetate

methyl (2S)-2-chloro-2-[(3S)-oxolan-3-yl]acetate (PubChem CID 94376600) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is methyl (2S)-2-chloro-2-[(3S)-oxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-chloro-2-[(3S)-oxolan-3-yl]acetate
PubChem CID94376600
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Namemethyl (2S)-2-chloro-2-[(3S)-oxolan-3-yl]acetate
SMILESCOC(=O)[C@@H](Cl)[C@H]1CCOC1
InChIInChI=1S/C7H11ClO3/c1-10-7(9)6(8)5-2-3-11-4-5/h5-6H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyDAZNCURYSGXYCT-WDSKDSINSA-N
XLogP0.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-chloro-2-[(3S)-oxolan-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hydroxymethyl 2-chloro-2-(oxolan-3-yl)acetate
CID 88920668
2-chloro-N-methyl-2-(oxolan-3-yl)acetamide
CID 62225479
methyl 2-chloro-2-cyclopropylacetate
CID 15659586
2-chloro-2-(oxolan-3-yl)-N-propan-2-ylacetamide
CID 62226827
methyl 3-(dimethylamino)-2-(oxolan-3-yl)propanoate
CID 117238102
methyl 2-[1-(oxolan-3-yl)ethylamino]propanoate
CID 115660027
methyl 3-(cyclobutylamino)-2-(oxolan-3-yl)propanoate
CID 117238072
methyl 3-methoxy-2-(oxan-4-yl)propanoate
CID 117239855
methyl (2R)-2-(oxolan-3-yloxy)propanoate
CID 103338002
methyl 2-(4-chloroanilino)-2-(oxolan-3-yl)acetate
CID 54890745
2-(oxolan-3-yl)-2-(propan-2-ylamino)acetamide
CID 60788193
2-methoxy-N-[1-(oxolan-3-yl)ethyl]propanamide
CID 115648955

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-chloro-2-[(3S)-oxolan-3-yl]acetate?
The IUPAC name of methyl (2S)-2-chloro-2-[(3S)-oxolan-3-yl]acetate (CID 94376600) is methyl (2S)-2-chloro-2-[(3S)-oxolan-3-yl]acetate.
What is the SMILES notation for methyl (2S)-2-chloro-2-[(3S)-oxolan-3-yl]acetate?
The canonical SMILES for methyl (2S)-2-chloro-2-[(3S)-oxolan-3-yl]acetate is COC(=O)[C@@H](Cl)[C@H]1CCOC1.
What is the InChIKey of methyl (2S)-2-chloro-2-[(3S)-oxolan-3-yl]acetate?
The InChIKey is DAZNCURYSGXYCT-WDSKDSINSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-10-7(9)6(8)5-2-3-11-4-5/h5-6H,2-4H2,1H3/t5-,6-/m0/s1.
What are the key properties of methyl (2S)-2-chloro-2-[(3S)-oxolan-3-yl]acetate?
methyl (2S)-2-chloro-2-[(3S)-oxolan-3-yl]acetate has a molecular weight of 178.61 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-chloro-2-[(3S)-oxolan-3-yl]acetate is sourced from PubChem (CID 94376600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).