tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate

C10H20N4O2 — CID 56698928

IUPACtert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate
SMILES[H]/N=C(\N)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H20N4O2/c1-10(2,3)16-9(15)13-7-4-5-14(6-7)8(11)12/h7H,4-6H2,1-3H3,(H3,11,12)(H,13,15)
InChIKeyRCGGLICOFABLHP-UHFFFAOYSA-N
MW228.30 g/mol
LogP0.48
Rot. Bonds1

About tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate

tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate (PubChem CID 56698928) has the molecular formula C10H20N4O2 and a molecular weight of 228.30 g/mol. Its IUPAC name is tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate
PubChem CID56698928
Molecular FormulaC10H20N4O2
Molecular Weight228.30 g/mol
Exact Mass228.16
IUPAC Nametert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate
SMILES[H]/N=C(\N)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H20N4O2/c1-10(2,3)16-9(15)13-7-4-5-14(6-7)8(11)12/h7H,4-6H2,1-3H3,(H3,11,12)(H,13,15)
InChIKeyRCGGLICOFABLHP-UHFFFAOYSA-N
XLogP0.48
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate (CID 56698928) is tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate is [H]/N=C(\N)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate?
The InChIKey is RCGGLICOFABLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O2/c1-10(2,3)16-9(15)13-7-4-5-14(6-7)8(11)12/h7H,4-6H2,1-3H3,(H3,11,12)(H,13,15).
What are the key properties of tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate?
tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate has a molecular weight of 228.30 g/mol, XLogP of 0.48, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate is sourced from PubChem (CID 56698928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).