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

C13H25N3O2 — CID 135270864

IUPACtert-butyl (2S)-2-(N'-propan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate
SMILESCC(C)/N=C(\N)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O2/c1-9(2)15-11(14)10-7-6-8-16(10)12(17)18-13(3,4)5/h9-10H,6-8H2,1-5H3,(H2,14,15)/t10-/m0/s1
InChIKeySBTGRXKBDYRZNQ-JTQLQIEISA-N
MW255.36 g/mol
LogP2.15
Rot. Bonds2

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

tert-butyl (2S)-2-(N'-propan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate (PubChem CID 135270864) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-(N'-propan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(N'-propan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate
PubChem CID135270864
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Nametert-butyl (2S)-2-(N'-propan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate
SMILESCC(C)/N=C(\N)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O2/c1-9(2)15-11(14)10-7-6-8-16(10)12(17)18-13(3,4)5/h9-10H,6-8H2,1-5H3,(H2,14,15)/t10-/m0/s1
InChIKeySBTGRXKBDYRZNQ-JTQLQIEISA-N
XLogP2.15
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.15
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'-propan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(N'-propan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate (CID 135270864) is tert-butyl (2S)-2-(N'-propan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(N'-propan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(N'-propan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate is CC(C)/N=C(\N)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(N'-propan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate?
The InChIKey is SBTGRXKBDYRZNQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H25N3O2/c1-9(2)15-11(14)10-7-6-8-16(10)12(17)18-13(3,4)5/h9-10H,6-8H2,1-5H3,(H2,14,15)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(N'-propan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(N'-propan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.15, 2 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'-propan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 135270864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).