tert-butyl (2S)-2-(3-methylidenecyclobutyl)propanoate

C12H20O2 — CID 89035550

IUPACtert-butyl (2S)-2-(3-methylidenecyclobutyl)propanoate
SMILESC=C1CC([C@H](C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20O2/c1-8-6-10(7-8)9(2)11(13)14-12(3,4)5/h9-10H,1,6-7H2,2-5H3/t9-/m0/s1
InChIKeyMOGJTQKLHTYZEI-VIFPVBQESA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds2

About tert-butyl (2S)-2-(3-methylidenecyclobutyl)propanoate

tert-butyl (2S)-2-(3-methylidenecyclobutyl)propanoate (PubChem CID 89035550) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-methylidenecyclobutyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-methylidenecyclobutyl)propanoate
PubChem CID89035550
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nametert-butyl (2S)-2-(3-methylidenecyclobutyl)propanoate
SMILESC=C1CC([C@H](C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20O2/c1-8-6-10(7-8)9(2)11(13)14-12(3,4)5/h9-10H,1,6-7H2,2-5H3/t9-/m0/s1
InChIKeyMOGJTQKLHTYZEI-VIFPVBQESA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-methylidenecyclobutyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-(3-methylidenecyclobutyl)propanoate (CID 89035550) is tert-butyl (2S)-2-(3-methylidenecyclobutyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(3-methylidenecyclobutyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(3-methylidenecyclobutyl)propanoate is C=C1CC([C@H](C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-(3-methylidenecyclobutyl)propanoate?
The InChIKey is MOGJTQKLHTYZEI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20O2/c1-8-6-10(7-8)9(2)11(13)14-12(3,4)5/h9-10H,1,6-7H2,2-5H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(3-methylidenecyclobutyl)propanoate?
tert-butyl (2S)-2-(3-methylidenecyclobutyl)propanoate has a molecular weight of 196.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-methylidenecyclobutyl)propanoate is sourced from PubChem (CID 89035550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).