tert-butyl N-[(3S,4S)-4-ethenylpyrrolidin-3-yl]carbamate

C11H20N2O2 — CID 22880744

IUPACtert-butyl N-[(3S,4S)-4-ethenylpyrrolidin-3-yl]carbamate
SMILESC=C[C@H]1CNC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O2/c1-5-8-6-12-7-9(8)13-10(14)15-11(2,3)4/h5,8-9,12H,1,6-7H2,2-4H3,(H,13,14)/t8-,9+/m0/s1
InChIKeyBXTSUFALAYXTKD-DTWKUNHWSA-N
MW212.29 g/mol
LogP1.29
Rot. Bonds2

About tert-butyl N-[(3S,4S)-4-ethenylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-4-ethenylpyrrolidin-3-yl]carbamate (PubChem CID 22880744) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-4-ethenylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-4-ethenylpyrrolidin-3-yl]carbamate
PubChem CID22880744
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Nametert-butyl N-[(3S,4S)-4-ethenylpyrrolidin-3-yl]carbamate
SMILESC=C[C@H]1CNC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O2/c1-5-8-6-12-7-9(8)13-10(14)15-11(2,3)4/h5,8-9,12H,1,6-7H2,2-4H3,(H,13,14)/t8-,9+/m0/s1
InChIKeyBXTSUFALAYXTKD-DTWKUNHWSA-N
XLogP1.29
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,4S)-4-ethenylpyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-4-ethenylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-4-ethenylpyrrolidin-3-yl]carbamate (CID 22880744) is tert-butyl N-[(3S,4S)-4-ethenylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-4-ethenylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-4-ethenylpyrrolidin-3-yl]carbamate is C=C[C@H]1CNC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-4-ethenylpyrrolidin-3-yl]carbamate?
The InChIKey is BXTSUFALAYXTKD-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-5-8-6-12-7-9(8)13-10(14)15-11(2,3)4/h5,8-9,12H,1,6-7H2,2-4H3,(H,13,14)/t8-,9+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-4-ethenylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-4-ethenylpyrrolidin-3-yl]carbamate has a molecular weight of 212.29 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-4-ethenylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 22880744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).