methyl 3-butan-2-yl-2-chlorooxirane-2-carboxylate

C8H13ClO3 — CID 101114002

IUPACmethyl 3-butan-2-yl-2-chlorooxirane-2-carboxylate
SMILESCCC(C)C1OC1(Cl)C(=O)OC
InChIInChI=1S/C8H13ClO3/c1-4-5(2)6-8(9,12-6)7(10)11-3/h5-6H,4H2,1-3H3
InChIKeyWTJTTZGZKOONCY-UHFFFAOYSA-N
MW192.64 g/mol
LogP1.54
Rot. Bonds3

About methyl 3-butan-2-yl-2-chlorooxirane-2-carboxylate

methyl 3-butan-2-yl-2-chlorooxirane-2-carboxylate (PubChem CID 101114002) has the molecular formula C8H13ClO3 and a molecular weight of 192.64 g/mol. Its IUPAC name is methyl 3-butan-2-yl-2-chlorooxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-butan-2-yl-2-chlorooxirane-2-carboxylate
PubChem CID101114002
Molecular FormulaC8H13ClO3
Molecular Weight192.64 g/mol
Exact Mass192.06
IUPAC Namemethyl 3-butan-2-yl-2-chlorooxirane-2-carboxylate
SMILESCCC(C)C1OC1(Cl)C(=O)OC
InChIInChI=1S/C8H13ClO3/c1-4-5(2)6-8(9,12-6)7(10)11-3/h5-6H,4H2,1-3H3
InChIKeyWTJTTZGZKOONCY-UHFFFAOYSA-N
XLogP1.54
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.64
LogP ≤ 51.54
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-chloro-3-propyloxirane-2-carboxylate
CID 11423916
tetramethyl 3-propan-2-ylcyclopropane-1,1,2,2-tetracarboxylate
CID 14740171
methyl (2S,3R)-2-fluoro-3-propyloxirane-2-carboxylate
CID 23235441
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
methyl 1-(butan-2-ylamino)-3-methoxycyclobutane-1-carboxylate
CID 106822708
ethyl 4,4-difluoro-6,6-dimethyloxane-2-carboxylate
CID 164536312
methyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate
CID 103354911
methyl 2-cyclopentyloxirane-2-carboxylate
CID 91618657
methyl 1-(butan-2-ylamino)cyclooctane-1-carboxylate
CID 54908156
methyl 2-ethyl-3-(methoxymethyl)-3-propan-2-yloxirane-2-carboxylate
CID 165447840
methyl 3-methyl-2-propan-2-yl-3-propyloxirane-2-carboxylate
CID 79298434
methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate
CID 118380454

Frequently Asked Questions

What is the IUPAC name of methyl 3-butan-2-yl-2-chlorooxirane-2-carboxylate?
The IUPAC name of methyl 3-butan-2-yl-2-chlorooxirane-2-carboxylate (CID 101114002) is methyl 3-butan-2-yl-2-chlorooxirane-2-carboxylate.
What is the SMILES notation for methyl 3-butan-2-yl-2-chlorooxirane-2-carboxylate?
The canonical SMILES for methyl 3-butan-2-yl-2-chlorooxirane-2-carboxylate is CCC(C)C1OC1(Cl)C(=O)OC.
What is the InChIKey of methyl 3-butan-2-yl-2-chlorooxirane-2-carboxylate?
The InChIKey is WTJTTZGZKOONCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO3/c1-4-5(2)6-8(9,12-6)7(10)11-3/h5-6H,4H2,1-3H3.
What are the key properties of methyl 3-butan-2-yl-2-chlorooxirane-2-carboxylate?
methyl 3-butan-2-yl-2-chlorooxirane-2-carboxylate has a molecular weight of 192.64 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butan-2-yl-2-chlorooxirane-2-carboxylate is sourced from PubChem (CID 101114002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).