tert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]pyrrolidine-1-carboxylate

C16H28N4O2 — CID 106636861

IUPACtert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCCCn1ccnc1
InChIInChI=1S/C16H28N4O2/c1-16(2,3)22-15(21)20-10-4-6-14(20)12-17-7-5-9-19-11-8-18-13-19/h8,11,13-14,17H,4-7,9-10,12H2,1-3H3
InChIKeyXXKUADVVNOJGEA-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.26
Rot. Bonds6

About tert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 106636861) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is tert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID106636861
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nametert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCCCn1ccnc1
InChIInChI=1S/C16H28N4O2/c1-16(2,3)22-15(21)20-10-4-6-14(20)12-17-7-5-9-19-11-8-18-13-19/h8,11,13-14,17H,4-7,9-10,12H2,1-3H3
InChIKeyXXKUADVVNOJGEA-UHFFFAOYSA-N
XLogP2.26
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(4-imidazol-1-ylbutylamino)methyl]pyrrolidine-1-carboxylate
CID 106638257
tert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]piperidine-1-carboxylate
CID 106633089
tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate
CID 107316734
tert-butyl 2-[[3-(methanesulfonamido)propylamino]methyl]pyrrolidine-1-carboxylate
CID 106333070
tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate
CID 103730192
tert-butyl 2-[[(5-amino-5-oxopentyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106234160
tert-butyl 2-[(pent-4-ynylamino)methyl]pyrrolidine-1-carboxylate
CID 106220536
tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate
CID 106633029
tert-butyl 2-[[2-(diethylamino)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106636392
tert-butyl 2-[[3-(diethylamino)propylamino]methyl]piperidine-1-carboxylate
CID 106632886
tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172788
tert-butyl 2-[(3-ethenoxypropylamino)methyl]pyrrolidine-1-carboxylate
CID 106636771

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]pyrrolidine-1-carboxylate (CID 106636861) is tert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNCCCn1ccnc1.
What is the InChIKey of tert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is XXKUADVVNOJGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-16(2,3)22-15(21)20-10-4-6-14(20)12-17-7-5-9-19-11-8-18-13-19/h8,11,13-14,17H,4-7,9-10,12H2,1-3H3.
What are the key properties of tert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 308.43 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106636861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).