tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate

C13H16O3 — CID 12750086

IUPACtert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C13H16O3/c1-13(2,3)16-12(14)11-10(15-11)9-7-5-4-6-8-9/h4-8,10-11H,1-3H3/t10-,11+/m1/s1
InChIKeyLKKOTPSFKLPCQF-MNOVXSKESA-N
MW220.27 g/mol
LogP2.47
Rot. Bonds2

About tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate

tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate (PubChem CID 12750086) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
PubChem CID12750086
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nametert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C13H16O3/c1-13(2,3)16-12(14)11-10(15-11)9-7-5-4-6-8-9/h4-8,10-11H,1-3H3/t10-,11+/m1/s1
InChIKeyLKKOTPSFKLPCQF-MNOVXSKESA-N
XLogP2.47
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 15315317
tert-butyl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 135529667
tert-butyl (2S,3S)-3-thiophen-3-yloxirane-2-carboxylate
CID 11413495
tert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate
CID 122363940
tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate
CID 11054002
tert-butyl 3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate
CID 165125375
tert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 14433526
(2S,3S)-3-phenyloxirane-2-carboxylic acid
CID 906621
CID 131880928
CID 131880928
potassium 3-phenyloxirane-2-carboxylic acid
CID 54603648
butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 10104867
(2R,3S)-3-phenyloxirane-2-carboxamide
CID 10931765

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate (CID 12750086) is tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate is CC(C)(C)OC(=O)[C@H]1O[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate?
The InChIKey is LKKOTPSFKLPCQF-MNOVXSKESA-N. The full InChI is InChI=1S/C13H16O3/c1-13(2,3)16-12(14)11-10(15-11)9-7-5-4-6-8-9/h4-8,10-11H,1-3H3/t10-,11+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate?
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate is sourced from PubChem (CID 12750086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).