tert-butyl 3-methyl-4-(methylcarbamoylamino)pyrrolidine-1-carboxylate

C12H23N3O3 — CID 58356149

IUPACtert-butyl 3-methyl-4-(methylcarbamoylamino)pyrrolidine-1-carboxylate
SMILESCNC(=O)NC1CN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C12H23N3O3/c1-8-6-15(11(17)18-12(2,3)4)7-9(8)14-10(16)13-5/h8-9H,6-7H2,1-5H3,(H2,13,14,16)
InChIKeyXOLOLSPVRLDZAY-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.17
Rot. Bonds1

About tert-butyl 3-methyl-4-(methylcarbamoylamino)pyrrolidine-1-carboxylate

tert-butyl 3-methyl-4-(methylcarbamoylamino)pyrrolidine-1-carboxylate (PubChem CID 58356149) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-(methylcarbamoylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-(methylcarbamoylamino)pyrrolidine-1-carboxylate
PubChem CID58356149
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Nametert-butyl 3-methyl-4-(methylcarbamoylamino)pyrrolidine-1-carboxylate
SMILESCNC(=O)NC1CN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C12H23N3O3/c1-8-6-15(11(17)18-12(2,3)4)7-9(8)14-10(16)13-5/h8-9H,6-7H2,1-5H3,(H2,13,14,16)
InChIKeyXOLOLSPVRLDZAY-UHFFFAOYSA-N
XLogP1.17
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-(methylcarbamoylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-(methylcarbamoylamino)pyrrolidine-1-carboxylate (CID 58356149) is tert-butyl 3-methyl-4-(methylcarbamoylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-(methylcarbamoylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-(methylcarbamoylamino)pyrrolidine-1-carboxylate is CNC(=O)NC1CN(C(=O)OC(C)(C)C)CC1C.
What is the InChIKey of tert-butyl 3-methyl-4-(methylcarbamoylamino)pyrrolidine-1-carboxylate?
The InChIKey is XOLOLSPVRLDZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-8-6-15(11(17)18-12(2,3)4)7-9(8)14-10(16)13-5/h8-9H,6-7H2,1-5H3,(H2,13,14,16).
What are the key properties of tert-butyl 3-methyl-4-(methylcarbamoylamino)pyrrolidine-1-carboxylate?
tert-butyl 3-methyl-4-(methylcarbamoylamino)pyrrolidine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-(methylcarbamoylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58356149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).