[2-[4-(3-chlorophenyl)butan-2-yl]oxiran-2-yl] methyl carbonate

C14H17ClO4 — CID 88684269

IUPAC[2-[4-(3-chlorophenyl)butan-2-yl]oxiran-2-yl] methyl carbonate
SMILESCOC(=O)OC1(C(C)CCc2cccc(Cl)c2)CO1
InChIInChI=1S/C14H17ClO4/c1-10(14(9-18-14)19-13(16)17-2)6-7-11-4-3-5-12(15)8-11/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyDDVDUGJSKOKIIY-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.42
Rot. Bonds5

About [2-[4-(3-chlorophenyl)butan-2-yl]oxiran-2-yl] methyl carbonate

[2-[4-(3-chlorophenyl)butan-2-yl]oxiran-2-yl] methyl carbonate (PubChem CID 88684269) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is [2-[4-(3-chlorophenyl)butan-2-yl]oxiran-2-yl] methyl carbonate.

Molecular Properties

Compound Name[2-[4-(3-chlorophenyl)butan-2-yl]oxiran-2-yl] methyl carbonate
PubChem CID88684269
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Name[2-[4-(3-chlorophenyl)butan-2-yl]oxiran-2-yl] methyl carbonate
SMILESCOC(=O)OC1(C(C)CCc2cccc(Cl)c2)CO1
InChIInChI=1S/C14H17ClO4/c1-10(14(9-18-14)19-13(16)17-2)6-7-11-4-3-5-12(15)8-11/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyDDVDUGJSKOKIIY-UHFFFAOYSA-N
XLogP3.42
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
[2-[3-(3-chlorophenyl)propyl]oxiran-2-yl] ethyl carbonate
CID 88741415
diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
CID 14711442
methyl 2-amino-6-(3-chlorophenyl)-5-methylhexanoate
CID 174512826
(2S)-N-[2-(3-chlorophenyl)ethyl]-2-phenylmethoxypropanamide
CID 51941387
methyl N-[2-(3-chlorophenyl)ethyl]carbamate
CID 897069
(2R)-N-[2-(3-chlorophenyl)ethyl]-2-methoxybutanamide
CID 94784903
N-[2-(3-chlorophenyl)ethyl]-2-cyclopropylpropanamide
CID 110416576
4-(3-chlorophenyl)-2-ethylbutanoic acid
CID 158851266
N-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 79202005
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042
ethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate
CID 12932111

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-chlorophenyl)butan-2-yl]oxiran-2-yl] methyl carbonate?
The IUPAC name of [2-[4-(3-chlorophenyl)butan-2-yl]oxiran-2-yl] methyl carbonate (CID 88684269) is [2-[4-(3-chlorophenyl)butan-2-yl]oxiran-2-yl] methyl carbonate.
What is the SMILES notation for [2-[4-(3-chlorophenyl)butan-2-yl]oxiran-2-yl] methyl carbonate?
The canonical SMILES for [2-[4-(3-chlorophenyl)butan-2-yl]oxiran-2-yl] methyl carbonate is COC(=O)OC1(C(C)CCc2cccc(Cl)c2)CO1.
What is the InChIKey of [2-[4-(3-chlorophenyl)butan-2-yl]oxiran-2-yl] methyl carbonate?
The InChIKey is DDVDUGJSKOKIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-10(14(9-18-14)19-13(16)17-2)6-7-11-4-3-5-12(15)8-11/h3-5,8,10H,6-7,9H2,1-2H3.
What are the key properties of [2-[4-(3-chlorophenyl)butan-2-yl]oxiran-2-yl] methyl carbonate?
[2-[4-(3-chlorophenyl)butan-2-yl]oxiran-2-yl] methyl carbonate has a molecular weight of 284.74 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-chlorophenyl)butan-2-yl]oxiran-2-yl] methyl carbonate is sourced from PubChem (CID 88684269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).