tert-butyl 3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate

C11H18O2 — CID 91592915

IUPACtert-butyl 3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
SMILESC[C@H]1C[C@@H]1C=CC(=O)OC(C)(C)C
InChIInChI=1S/C11H18O2/c1-8-7-9(8)5-6-10(12)13-11(2,3)4/h5-6,8-9H,7H2,1-4H3/t8-,9-/m0/s1
InChIKeyYDEIXKXPUOWLKO-IUCAKERBSA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds2

About tert-butyl 3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate

tert-butyl 3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate (PubChem CID 91592915) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is tert-butyl 3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
PubChem CID91592915
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nametert-butyl 3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
SMILESC[C@H]1C[C@@H]1C=CC(=O)OC(C)(C)C
InChIInChI=1S/C11H18O2/c1-8-7-9(8)5-6-10(12)13-11(2,3)4/h5-6,8-9H,7H2,1-4H3/t8-,9-/m0/s1
InChIKeyYDEIXKXPUOWLKO-IUCAKERBSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate (CID 91592915) is tert-butyl 3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate is C[C@H]1C[C@@H]1C=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate?
The InChIKey is YDEIXKXPUOWLKO-IUCAKERBSA-N. The full InChI is InChI=1S/C11H18O2/c1-8-7-9(8)5-6-10(12)13-11(2,3)4/h5-6,8-9H,7H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl 3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate?
tert-butyl 3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate has a molecular weight of 182.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate is sourced from PubChem (CID 91592915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).