tert-butyl (3S)-3-(dimethylcarbamoylamino)pyrrolidine-1-carboxylate

C12H23N3O3 — CID 129379096

IUPACtert-butyl (3S)-3-(dimethylcarbamoylamino)pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23N3O3/c1-12(2,3)18-11(17)15-7-6-9(8-15)13-10(16)14(4)5/h9H,6-8H2,1-5H3,(H,13,16)/t9-/m0/s1
InChIKeyMGWHGQMDLITQBR-VIFPVBQESA-N
MW257.33 g/mol
LogP1.27
Rot. Bonds1

About tert-butyl (3S)-3-(dimethylcarbamoylamino)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(dimethylcarbamoylamino)pyrrolidine-1-carboxylate (PubChem CID 129379096) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-(dimethylcarbamoylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(dimethylcarbamoylamino)pyrrolidine-1-carboxylate
PubChem CID129379096
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Nametert-butyl (3S)-3-(dimethylcarbamoylamino)pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23N3O3/c1-12(2,3)18-11(17)15-7-6-9(8-15)13-10(16)14(4)5/h9H,6-8H2,1-5H3,(H,13,16)/t9-/m0/s1
InChIKeyMGWHGQMDLITQBR-VIFPVBQESA-N
XLogP1.27
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2,2-dimethylpropanoylamino)pyrrolidine-1-carboxylate
CID 171505314
tert-butyl 3-(2-ethylbutanoylamino)pyrrolidine-1-carboxylate;ethane
CID 145162230
tert-butyl 3-[[ethyl(methyl)carbamoyl]amino]piperidine-1-carboxylate
CID 126812951
tert-butyl (3R)-3-[(N'-methylcarbamimidoyl)amino]pyrrolidine-1-carboxylate
CID 167022048
3-(dimethylcarbamoylamino)pyrrolidine-1-carboxamide
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tert-butyl (3R)-3-(oxan-4-ylcarbamoylamino)pyrrolidine-1-carboxylate
CID 97212425
tert-butyl 3-[2-(dimethylamino)propylamino]pyrrolidine-1-carboxylate
CID 81462982
tert-butyl (3R)-3-[(4-cycloheptylcyclohexanecarbonyl)amino]pyrrolidine-1-carboxylate
CID 139459619
tert-butyl 3-[(3-methylcyclobutyl)amino]pyrrolidine-1-carboxylate
CID 115735709
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
tert-butyl 3-(carbamoylamino)piperidine-1-carboxylate
CID 22357480
tert-butyl 3-[(2,6-dimethylpiperidin-1-yl)amino]pyrrolidine-1-carboxylate
CID 83010236

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(dimethylcarbamoylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(dimethylcarbamoylamino)pyrrolidine-1-carboxylate (CID 129379096) is tert-butyl (3S)-3-(dimethylcarbamoylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(dimethylcarbamoylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(dimethylcarbamoylamino)pyrrolidine-1-carboxylate is CN(C)C(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-(dimethylcarbamoylamino)pyrrolidine-1-carboxylate?
The InChIKey is MGWHGQMDLITQBR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23N3O3/c1-12(2,3)18-11(17)15-7-6-9(8-15)13-10(16)14(4)5/h9H,6-8H2,1-5H3,(H,13,16)/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(dimethylcarbamoylamino)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(dimethylcarbamoylamino)pyrrolidine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(dimethylcarbamoylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 129379096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).