tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate

C13H24N2O2 — CID 106636188

IUPACtert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate
SMILESC=CCNCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O2/c1-5-8-14-10-11-7-6-9-15(11)12(16)17-13(2,3)4/h5,11,14H,1,6-10H2,2-4H3
InChIKeyKNFMUGWTLFRKIV-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.16
Rot. Bonds4

About tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 106636188) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID106636188
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate
SMILESC=CCNCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O2/c1-5-8-14-10-11-7-6-9-15(11)12(16)17-13(2,3)4/h5,11,14H,1,6-10H2,2-4H3
InChIKeyKNFMUGWTLFRKIV-UHFFFAOYSA-N
XLogP2.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 3755290
tert-butyl 2-[(2-prop-2-enylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
CID 106425616
tert-butyl 2-[(3-ethenoxypropylamino)methyl]pyrrolidine-1-carboxylate
CID 106636771
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate
CID 110980603
tert-butyl 2-[[2-(diethylamino)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106636392
tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate
CID 107316734
tert-butyl 2-[(2-hydroxypropylamino)methyl]pyrrolidine-1-carboxylate
CID 106636931
tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110980602
tert-butyl 2-[[(5-amino-5-oxopentyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106234160
tert-butyl 2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106245978
tert-butyl 2-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106275152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate (CID 106636188) is tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate is C=CCNCC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is KNFMUGWTLFRKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-5-8-14-10-11-7-6-9-15(11)12(16)17-13(2,3)4/h5,11,14H,1,6-10H2,2-4H3.
What are the key properties of tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106636188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).