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

C15H29N3O2 — CID 129239380

IUPACtert-butyl (2S)-2-(N-butan-2-yl-N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate
SMILESCCC(C)N/C(=N\C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H29N3O2/c1-7-11(2)17-13(16-6)12-9-8-10-18(12)14(19)20-15(3,4)5/h11-12H,7-10H2,1-6H3,(H,16,17)/t11?,12-/m0/s1
InChIKeyDLPSHTWBFVYJES-KIYNQFGBSA-N
MW283.42 g/mol
LogP2.80
Rot. Bonds3

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

tert-butyl (2S)-2-(N-butan-2-yl-N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate (PubChem CID 129239380) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-(N-butan-2-yl-N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(N-butan-2-yl-N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate
PubChem CID129239380
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Nametert-butyl (2S)-2-(N-butan-2-yl-N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate
SMILESCCC(C)N/C(=N\C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H29N3O2/c1-7-11(2)17-13(16-6)12-9-8-10-18(12)14(19)20-15(3,4)5/h11-12H,7-10H2,1-6H3,(H,16,17)/t11?,12-/m0/s1
InChIKeyDLPSHTWBFVYJES-KIYNQFGBSA-N
XLogP2.80
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.80
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-butan-2-yl-N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(N-butan-2-yl-N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate (CID 129239380) is tert-butyl (2S)-2-(N-butan-2-yl-N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(N-butan-2-yl-N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(N-butan-2-yl-N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate is CCC(C)N/C(=N\C)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(N-butan-2-yl-N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate?
The InChIKey is DLPSHTWBFVYJES-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-7-11(2)17-13(16-6)12-9-8-10-18(12)14(19)20-15(3,4)5/h11-12H,7-10H2,1-6H3,(H,16,17)/t11?,12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(N-butan-2-yl-N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(N-butan-2-yl-N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate has a molecular weight of 283.42 g/mol, XLogP of 2.80, 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-yl-N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 129239380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).