tert-butyl 3-(diaminomethylideneamino)pyrrolidine-1-carboxylate

C10H20N4O2 — CID 68951416

IUPACtert-butyl 3-(diaminomethylideneamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N=C(N)N)C1
InChIInChI=1S/C10H20N4O2/c1-10(2,3)16-9(15)14-5-4-7(6-14)13-8(11)12/h7H,4-6H2,1-3H3,(H4,11,12,13)
InChIKeySKDJOMKTAYMEJL-UHFFFAOYSA-N
MW228.30 g/mol
LogP0.27
Rot. Bonds1

About tert-butyl 3-(diaminomethylideneamino)pyrrolidine-1-carboxylate

tert-butyl 3-(diaminomethylideneamino)pyrrolidine-1-carboxylate (PubChem CID 68951416) has the molecular formula C10H20N4O2 and a molecular weight of 228.30 g/mol. Its IUPAC name is tert-butyl 3-(diaminomethylideneamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(diaminomethylideneamino)pyrrolidine-1-carboxylate
PubChem CID68951416
Molecular FormulaC10H20N4O2
Molecular Weight228.30 g/mol
Exact Mass228.16
IUPAC Nametert-butyl 3-(diaminomethylideneamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N=C(N)N)C1
InChIInChI=1S/C10H20N4O2/c1-10(2,3)16-9(15)14-5-4-7(6-14)13-8(11)12/h7H,4-6H2,1-3H3,(H4,11,12,13)
InChIKeySKDJOMKTAYMEJL-UHFFFAOYSA-N
XLogP0.27
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 50.27
H-Bond Donors ≤ 52
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

(R)-(+)-1-Boc-3-aminopyrrolidine
CID 854070
tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate
CID 854071
1-Boc-3-aminopyrrolidine
CID 2756370
rac-tert-butyl (3R,4S)-3,4-diaminopyrrolidine-1-carboxylate
CID 20677776
(3S,4S)-rel-tert-Butyl 3,4-diaminopyrrolidine-1-carboxylate
CID 24828702
(3R,4R)-tert-Butyl 3,4-diaminopyrrolidine-1-carboxylate
CID 45089572
Tert-butyl 3-isocyanatopyrrolidine-1-carboxylate
CID 84782294
Tert-butyl 3,4-diaminopyrrolidine-1-carboxylate
CID 21713009
(R)-1-Boc-3-(dimethylamino)pyrrolidine
CID 50999107
(S)-Tert-butyl 3-(dimethylamino)pyrrolidine-1-carboxylate
CID 50999108
Tert-butyl 3-(dimethylamino)pyrrolidine-1-carboxylate
CID 53413951
tert-butyl (3S)-3-amino-2,2,5,5-tetradeuteriopyrrolidine-1-carboxylate
CID 57608695

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(diaminomethylideneamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(diaminomethylideneamino)pyrrolidine-1-carboxylate (CID 68951416) is tert-butyl 3-(diaminomethylideneamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(diaminomethylideneamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(diaminomethylideneamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N=C(N)N)C1.
What is the InChIKey of tert-butyl 3-(diaminomethylideneamino)pyrrolidine-1-carboxylate?
The InChIKey is SKDJOMKTAYMEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O2/c1-10(2,3)16-9(15)14-5-4-7(6-14)13-8(11)12/h7H,4-6H2,1-3H3,(H4,11,12,13).
What are the key properties of tert-butyl 3-(diaminomethylideneamino)pyrrolidine-1-carboxylate?
tert-butyl 3-(diaminomethylideneamino)pyrrolidine-1-carboxylate has a molecular weight of 228.30 g/mol, XLogP of 0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(diaminomethylideneamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 68951416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).