tert-butyl 3-[[(2-acetyloxyacetyl)-prop-2-enylamino]methyl]-4-fluoropyrrolidine-1-carboxylate

C17H27FN2O5 — CID 144716297

IUPACtert-butyl 3-[[(2-acetyloxyacetyl)-prop-2-enylamino]methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESC=CCN(CC1CN(C(=O)OC(C)(C)C)CC1F)C(=O)COC(C)=O
InChIInChI=1S/C17H27FN2O5/c1-6-7-19(15(22)11-24-12(2)21)8-13-9-20(10-14(13)18)16(23)25-17(3,4)5/h6,13-14H,1,7-11H2,2-5H3
InChIKeyAWIAMIOMFKQRBM-UHFFFAOYSA-N
MW358.41 g/mol
LogP1.77
Rot. Bonds6

About tert-butyl 3-[[(2-acetyloxyacetyl)-prop-2-enylamino]methyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl 3-[[(2-acetyloxyacetyl)-prop-2-enylamino]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 144716297) has the molecular formula C17H27FN2O5 and a molecular weight of 358.41 g/mol. Its IUPAC name is tert-butyl 3-[[(2-acetyloxyacetyl)-prop-2-enylamino]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2-acetyloxyacetyl)-prop-2-enylamino]methyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID144716297
Molecular FormulaC17H27FN2O5
Molecular Weight358.41 g/mol
Exact Mass358.19
IUPAC Nametert-butyl 3-[[(2-acetyloxyacetyl)-prop-2-enylamino]methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESC=CCN(CC1CN(C(=O)OC(C)(C)C)CC1F)C(=O)COC(C)=O
InChIInChI=1S/C17H27FN2O5/c1-6-7-19(15(22)11-24-12(2)21)8-13-9-20(10-14(13)18)16(23)25-17(3,4)5/h6,13-14H,1,7-11H2,2-5H3
InChIKeyAWIAMIOMFKQRBM-UHFFFAOYSA-N
XLogP1.77
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-formyloxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 130367334
3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422
tert-butyl 3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 20780852
tert-butyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate
CID 66705198
tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate
CID 27281446
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate
CID 146382617
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569421
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 93077844
tert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 57019319
tert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate
CID 156538377

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2-acetyloxyacetyl)-prop-2-enylamino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2-acetyloxyacetyl)-prop-2-enylamino]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 144716297) is tert-butyl 3-[[(2-acetyloxyacetyl)-prop-2-enylamino]methyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2-acetyloxyacetyl)-prop-2-enylamino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2-acetyloxyacetyl)-prop-2-enylamino]methyl]-4-fluoropyrrolidine-1-carboxylate is C=CCN(CC1CN(C(=O)OC(C)(C)C)CC1F)C(=O)COC(C)=O.
What is the InChIKey of tert-butyl 3-[[(2-acetyloxyacetyl)-prop-2-enylamino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is AWIAMIOMFKQRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O5/c1-6-7-19(15(22)11-24-12(2)21)8-13-9-20(10-14(13)18)16(23)25-17(3,4)5/h6,13-14H,1,7-11H2,2-5H3.
What are the key properties of tert-butyl 3-[[(2-acetyloxyacetyl)-prop-2-enylamino]methyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 3-[[(2-acetyloxyacetyl)-prop-2-enylamino]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 358.41 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2-acetyloxyacetyl)-prop-2-enylamino]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 144716297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).