tert-butyl (2S)-2-carbamimidoylpyrrolidine-1-carboxylate

C10H19N3O2 — CID 42614596

IUPACtert-butyl (2S)-2-carbamimidoylpyrrolidine-1-carboxylate
SMILES[H]/N=C(\N)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C10H19N3O2/c1-10(2,3)15-9(14)13-6-4-5-7(13)8(11)12/h7H,4-6H2,1-3H3,(H3,11,12)/t7-/m0/s1
InChIKeyZCUQKBLYCPKOJS-ZETCQYMHSA-N
MW213.28 g/mol
LogP1.32
Rot. Bonds1

About tert-butyl (2S)-2-carbamimidoylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-carbamimidoylpyrrolidine-1-carboxylate (PubChem CID 42614596) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-carbamimidoylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-carbamimidoylpyrrolidine-1-carboxylate
PubChem CID42614596
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Nametert-butyl (2S)-2-carbamimidoylpyrrolidine-1-carboxylate
SMILES[H]/N=C(\N)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C10H19N3O2/c1-10(2,3)15-9(14)13-6-4-5-7(13)8(11)12/h7H,4-6H2,1-3H3,(H3,11,12)/t7-/m0/s1
InChIKeyZCUQKBLYCPKOJS-ZETCQYMHSA-N
XLogP1.32
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
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 (2S)-2-carbamimidoylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-carbamimidoylpyrrolidine-1-carboxylate (CID 42614596) is tert-butyl (2S)-2-carbamimidoylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-carbamimidoylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-carbamimidoylpyrrolidine-1-carboxylate is [H]/N=C(\N)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-carbamimidoylpyrrolidine-1-carboxylate?
The InChIKey is ZCUQKBLYCPKOJS-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-10(2,3)15-9(14)13-6-4-5-7(13)8(11)12/h7H,4-6H2,1-3H3,(H3,11,12)/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-2-carbamimidoylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-carbamimidoylpyrrolidine-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-carbamimidoylpyrrolidine-1-carboxylate is sourced from PubChem (CID 42614596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).