(2S,3S)-3-butan-2-yloxycarbonyloxirane-2-carboxylic acid

C8H12O5 — CID 121267087

IUPAC(2S,3S)-3-butan-2-yloxycarbonyloxirane-2-carboxylic acid
SMILESCCC(C)OC(=O)[C@H]1O[C@@H]1C(=O)O
InChIInChI=1S/C8H12O5/c1-3-4(2)12-8(11)6-5(13-6)7(9)10/h4-6H,3H2,1-2H3,(H,9,10)/t4?,5-,6-/m0/s1
InChIKeyMFIVYUWFFLIKED-VZLNHYCJSA-N
MW188.18 g/mol
LogP0.18
Rot. Bonds4

About (2S,3S)-3-butan-2-yloxycarbonyloxirane-2-carboxylic acid

(2S,3S)-3-butan-2-yloxycarbonyloxirane-2-carboxylic acid (PubChem CID 121267087) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (2S,3S)-3-butan-2-yloxycarbonyloxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-butan-2-yloxycarbonyloxirane-2-carboxylic acid
PubChem CID121267087
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(2S,3S)-3-butan-2-yloxycarbonyloxirane-2-carboxylic acid
SMILESCCC(C)OC(=O)[C@H]1O[C@@H]1C(=O)O
InChIInChI=1S/C8H12O5/c1-3-4(2)12-8(11)6-5(13-6)7(9)10/h4-6H,3H2,1-2H3,(H,9,10)/t4?,5-,6-/m0/s1
InChIKeyMFIVYUWFFLIKED-VZLNHYCJSA-N
XLogP0.18
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Butanedioic acid, 2-hydroxy-, 1,4-dibutyl ester
CID 95385
Diethyl tartrate
CID 6993580
Diethyl malate
CID 24197
Butanedioic acid, hydroxy-, dimethyl ester, (2S)-
CID 10285815
Butanedioic acid, 2,3-dihydroxy-, diethyl ester, S-(R*,R*)-
CID 62333
cis-Epoxysuccinate
CID 2734802
Metatartaric acid
CID 92024228
Diisopropyl tartrate
CID 6453580
18-Crown-6 2,3,11,12-tetracarboxylic acid
CID 3082976
(+)-Dibutyl tartrate
CID 6910
Dimethyl L-tartrate
CID 11851
Diisopropyl (S-(R*,R*))-tartrate
CID 112972

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-butan-2-yloxycarbonyloxirane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-butan-2-yloxycarbonyloxirane-2-carboxylic acid (CID 121267087) is (2S,3S)-3-butan-2-yloxycarbonyloxirane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-butan-2-yloxycarbonyloxirane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-butan-2-yloxycarbonyloxirane-2-carboxylic acid is CCC(C)OC(=O)[C@H]1O[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-butan-2-yloxycarbonyloxirane-2-carboxylic acid?
The InChIKey is MFIVYUWFFLIKED-VZLNHYCJSA-N. The full InChI is InChI=1S/C8H12O5/c1-3-4(2)12-8(11)6-5(13-6)7(9)10/h4-6H,3H2,1-2H3,(H,9,10)/t4?,5-,6-/m0/s1.
What are the key properties of (2S,3S)-3-butan-2-yloxycarbonyloxirane-2-carboxylic acid?
(2S,3S)-3-butan-2-yloxycarbonyloxirane-2-carboxylic acid has a molecular weight of 188.18 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-butan-2-yloxycarbonyloxirane-2-carboxylic acid is sourced from PubChem (CID 121267087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).