tert-butyl (2S)-2-(N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate

C11H21N3O2 — CID 129239443

IUPACtert-butyl (2S)-2-(N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate
SMILESC/N=C(\N)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21N3O2/c1-11(2,3)16-10(15)14-7-5-6-8(14)9(12)13-4/h8H,5-7H2,1-4H3,(H2,12,13)/t8-/m0/s1
InChIKeyQSYJQBCXYJMLIX-QMMMGPOBSA-N
MW227.31 g/mol
LogP1.37
Rot. Bonds1

About tert-butyl (2S)-2-(N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate (PubChem CID 129239443) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-(N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate
PubChem CID129239443
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Nametert-butyl (2S)-2-(N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate
SMILESC/N=C(\N)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21N3O2/c1-11(2,3)16-10(15)14-7-5-6-8(14)9(12)13-4/h8H,5-7H2,1-4H3,(H2,12,13)/t8-/m0/s1
InChIKeyQSYJQBCXYJMLIX-QMMMGPOBSA-N
XLogP1.37
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.37
H-Bond Donors ≤ 51
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-(N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate (CID 129239443) is tert-butyl (2S)-2-(N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate is C/N=C(\N)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate?
The InChIKey is QSYJQBCXYJMLIX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-11(2,3)16-10(15)14-7-5-6-8(14)9(12)13-4/h8H,5-7H2,1-4H3,(H2,12,13)/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate has a molecular weight of 227.31 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 129239443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).