tert-butyl (2S)-2-(N-ethyl-N,N'-dimethylcarbamimidoyl)pyrrolidine-1-carboxylate

C14H27N3O2 — CID 129239341

IUPACtert-butyl (2S)-2-(N-ethyl-N,N'-dimethylcarbamimidoyl)pyrrolidine-1-carboxylate
SMILESCCN(C)/C(=N\C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H27N3O2/c1-7-16(6)12(15-5)11-9-8-10-17(11)13(18)19-14(2,3)4/h11H,7-10H2,1-6H3/b15-12-/t11-/m0/s1
InChIKeyYTQBHSNKWZIAJF-HTEPKEGRSA-N
MW269.39 g/mol
LogP2.37
Rot. Bonds2

About tert-butyl (2S)-2-(N-ethyl-N,N'-dimethylcarbamimidoyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(N-ethyl-N,N'-dimethylcarbamimidoyl)pyrrolidine-1-carboxylate (PubChem CID 129239341) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-(N-ethyl-N,N'-dimethylcarbamimidoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(N-ethyl-N,N'-dimethylcarbamimidoyl)pyrrolidine-1-carboxylate
PubChem CID129239341
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Nametert-butyl (2S)-2-(N-ethyl-N,N'-dimethylcarbamimidoyl)pyrrolidine-1-carboxylate
SMILESCCN(C)/C(=N\C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H27N3O2/c1-7-16(6)12(15-5)11-9-8-10-17(11)13(18)19-14(2,3)4/h11H,7-10H2,1-6H3/b15-12-/t11-/m0/s1
InChIKeyYTQBHSNKWZIAJF-HTEPKEGRSA-N
XLogP2.37
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.37
H-Bond Donors ≤ 50
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-ethyl-N,N'-dimethylcarbamimidoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(N-ethyl-N,N'-dimethylcarbamimidoyl)pyrrolidine-1-carboxylate (CID 129239341) is tert-butyl (2S)-2-(N-ethyl-N,N'-dimethylcarbamimidoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(N-ethyl-N,N'-dimethylcarbamimidoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(N-ethyl-N,N'-dimethylcarbamimidoyl)pyrrolidine-1-carboxylate is CCN(C)/C(=N\C)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(N-ethyl-N,N'-dimethylcarbamimidoyl)pyrrolidine-1-carboxylate?
The InChIKey is YTQBHSNKWZIAJF-HTEPKEGRSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-7-16(6)12(15-5)11-9-8-10-17(11)13(18)19-14(2,3)4/h11H,7-10H2,1-6H3/b15-12-/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(N-ethyl-N,N'-dimethylcarbamimidoyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(N-ethyl-N,N'-dimethylcarbamimidoyl)pyrrolidine-1-carboxylate has a molecular weight of 269.39 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(N-ethyl-N,N'-dimethylcarbamimidoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 129239341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).