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

C14H27N3O2 — CID 147025424

IUPACtert-butyl (2S)-2-(N'-butan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate
SMILESCCC(C)/N=C(\N)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H27N3O2/c1-6-10(2)16-12(15)11-8-7-9-17(11)13(18)19-14(3,4)5/h10-11H,6-9H2,1-5H3,(H2,15,16)/t10?,11-/m0/s1
InChIKeyAWNWSUNKTVTQOV-DTIOYNMSSA-N
MW269.39 g/mol
LogP2.54
Rot. Bonds3

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

tert-butyl (2S)-2-(N'-butan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate (PubChem CID 147025424) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-(N'-butan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(N'-butan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate
PubChem CID147025424
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Nametert-butyl (2S)-2-(N'-butan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate
SMILESCCC(C)/N=C(\N)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H27N3O2/c1-6-10(2)16-12(15)11-8-7-9-17(11)13(18)19-14(3,4)5/h10-11H,6-9H2,1-5H3,(H2,15,16)/t10?,11-/m0/s1
InChIKeyAWNWSUNKTVTQOV-DTIOYNMSSA-N
XLogP2.54
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.54
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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Related Compounds

2-Butyl-4,5-dihydro-imidazole-1-carboxylic acid t-butyl ester
CID 21608189
Tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate acetate
CID 71755661
tert-butyl (2S)-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
CID 23625837
Tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate
CID 53420003
CID 173687872
CID 173687872
tert-butyl (2S)-2-carbamimidoyl-4,4-difluoro-1-methylpyrrolidin-1-ium-1-carboxylate
CID 144319742
tert-butyl (2S)-2-[(E)-N'-hydroxycarbamimidoyl]pyrrolidine-1-carboxylate
CID 53488196
tert-butyl 2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
CID 22343288
tert-butyl (2S)-2-carbamimidoylpyrrolidine-1-carboxylate
CID 42614596
1-Boc-2-(N-hydroxycarbamimidoyl)pyrrolidine
CID 44828595
CID 52385767
CID 52385767
(S)-2-(N-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid tert-butyl ester
CID 52385770

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(N'-butan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(N'-butan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate (CID 147025424) is tert-butyl (2S)-2-(N'-butan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(N'-butan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(N'-butan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate is CCC(C)/N=C(\N)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(N'-butan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate?
The InChIKey is AWNWSUNKTVTQOV-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-6-10(2)16-12(15)11-8-7-9-17(11)13(18)19-14(3,4)5/h10-11H,6-9H2,1-5H3,(H2,15,16)/t10?,11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(N'-butan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(N'-butan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate has a molecular weight of 269.39 g/mol, XLogP of 2.54, 3 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'-butan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 147025424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).