methyl (2S,3R)-2-chloro-3-propyloxirane-2-carboxylate

C7H11ClO3 — CID 11423916

IUPACmethyl (2S,3R)-2-chloro-3-propyloxirane-2-carboxylate
SMILESCCC[C@H]1O[C@@]1(Cl)C(=O)OC
InChIInChI=1S/C7H11ClO3/c1-3-4-5-7(8,11-5)6(9)10-2/h5H,3-4H2,1-2H3/t5-,7-/m1/s1
InChIKeyATBCQIQSXKNXTR-IYSWYEEDSA-N
MW178.61 g/mol
LogP1.29
Rot. Bonds3

About methyl (2S,3R)-2-chloro-3-propyloxirane-2-carboxylate

methyl (2S,3R)-2-chloro-3-propyloxirane-2-carboxylate (PubChem CID 11423916) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is methyl (2S,3R)-2-chloro-3-propyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-chloro-3-propyloxirane-2-carboxylate
PubChem CID11423916
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Namemethyl (2S,3R)-2-chloro-3-propyloxirane-2-carboxylate
SMILESCCC[C@H]1O[C@@]1(Cl)C(=O)OC
InChIInChI=1S/C7H11ClO3/c1-3-4-5-7(8,11-5)6(9)10-2/h5H,3-4H2,1-2H3/t5-,7-/m1/s1
InChIKeyATBCQIQSXKNXTR-IYSWYEEDSA-N
XLogP1.29
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-2-fluoro-3-propyloxirane-2-carboxylate
CID 23235441
methyl 3-butan-2-yl-2-chlorooxirane-2-carboxylate
CID 101114002
methyl (3aR,4R,6R,6aR)-4-chloro-6-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 102121133
1-(2-chloro-3-ethyloxiran-2-yl)-2-methylpropan-1-one
CID 86041566
methyl 3-ethyl-2,3-dimethyloxirane-2-carboxylate
CID 12916411
[(2S,3R)-2-methyl-3-propyloxiran-2-yl]methanol
CID 14959485
methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
CID 10938183
methyl (2R)-2-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 53232195
methyl 3-ethyl-2-(4-methylphenyl)oxirane-2-carboxylate
CID 23083549
methyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate
CID 10990735
methyl 1-ethyl-2,2-dimethylcyclopropane-1-carboxylate
CID 116842789
methyl 2-butyloxirane-2-carboxylate
CID 18471262

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-chloro-3-propyloxirane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-2-chloro-3-propyloxirane-2-carboxylate (CID 11423916) is methyl (2S,3R)-2-chloro-3-propyloxirane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-chloro-3-propyloxirane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-chloro-3-propyloxirane-2-carboxylate is CCC[C@H]1O[C@@]1(Cl)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2-chloro-3-propyloxirane-2-carboxylate?
The InChIKey is ATBCQIQSXKNXTR-IYSWYEEDSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-3-4-5-7(8,11-5)6(9)10-2/h5H,3-4H2,1-2H3/t5-,7-/m1/s1.
What are the key properties of methyl (2S,3R)-2-chloro-3-propyloxirane-2-carboxylate?
methyl (2S,3R)-2-chloro-3-propyloxirane-2-carboxylate has a molecular weight of 178.61 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-chloro-3-propyloxirane-2-carboxylate is sourced from PubChem (CID 11423916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).