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

C13H25N3O4 — CID 106639183

IUPACtert-butyl 2-[(2-carbamoyloxyethylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCCOC(N)=O
InChIInChI=1S/C13H25N3O4/c1-13(2,3)20-12(18)16-7-4-5-10(16)9-15-6-8-19-11(14)17/h10,15H,4-9H2,1-3H3,(H2,14,17)
InChIKeyULHZYCXYBBWPFW-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.07
Rot. Bonds5

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

tert-butyl 2-[(2-carbamoyloxyethylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 106639183) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl 2-[(2-carbamoyloxyethylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-carbamoyloxyethylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID106639183
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Nametert-butyl 2-[(2-carbamoyloxyethylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCCOC(N)=O
InChIInChI=1S/C13H25N3O4/c1-13(2,3)20-12(18)16-7-4-5-10(16)9-15-6-8-19-11(14)17/h10,15H,4-9H2,1-3H3,(H2,14,17)
InChIKeyULHZYCXYBBWPFW-UHFFFAOYSA-N
XLogP1.07
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.07
H-Bond Donors ≤ 52
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-[(2-ethoxyethylamino)methyl]pyrrolidine-1-carboxylate
CID 106636992
tert-butyl 2-[[(5-amino-5-oxopentyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106234160
tert-butyl 2-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106275152
tert-butyl 2-[[2-(2-methylpropoxy)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106639475
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-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 106638099
tert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate
CID 106639489
tert-butyl 2-[(pent-4-ynylamino)methyl]pyrrolidine-1-carboxylate
CID 106220536
tert-butyl 2-[(3-ethenoxypropylamino)methyl]pyrrolidine-1-carboxylate
CID 106636771
tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate
CID 106633029
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-carbamoyloxyethylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-carbamoyloxyethylamino)methyl]pyrrolidine-1-carboxylate (CID 106639183) is tert-butyl 2-[(2-carbamoyloxyethylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-carbamoyloxyethylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-carbamoyloxyethylamino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNCCOC(N)=O.
What is the InChIKey of tert-butyl 2-[(2-carbamoyloxyethylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is ULHZYCXYBBWPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-13(2,3)20-12(18)16-7-4-5-10(16)9-15-6-8-19-11(14)17/h10,15H,4-9H2,1-3H3,(H2,14,17).
What are the key properties of tert-butyl 2-[(2-carbamoyloxyethylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2-carbamoyloxyethylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-carbamoyloxyethylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106639183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).