1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-ium-2-carboxylate

C11H20N2O4 — CID 75891236

IUPAC1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-ium-2-carboxylate
SMILESC[NH+]1CC(NC(=O)OC(C)(C)C)CC1C(=O)[O-]
InChIInChI=1S/C11H20N2O4/c1-11(2,3)17-10(16)12-7-5-8(9(14)15)13(4)6-7/h7-8H,5-6H2,1-4H3,(H,12,16)(H,14,15)
InChIKeyAZGABNOEFBPTEM-UHFFFAOYSA-N
MW244.29 g/mol
LogP-2.08
Rot. Bonds2

About 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-ium-2-carboxylate

1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-ium-2-carboxylate (PubChem CID 75891236) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-ium-2-carboxylate
PubChem CID75891236
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-ium-2-carboxylate
SMILESC[NH+]1CC(NC(=O)OC(C)(C)C)CC1C(=O)[O-]
InChIInChI=1S/C11H20N2O4/c1-11(2,3)17-10(16)12-7-5-8(9(14)15)13(4)6-7/h7-8H,5-6H2,1-4H3,(H,12,16)(H,14,15)
InChIKeyAZGABNOEFBPTEM-UHFFFAOYSA-N
XLogP-2.08
TPSA82.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-2.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(tert-butylamino)cyclobutyl]carbamate
CID 134462413
tert-butyl N-(3-sulfanylcyclobutyl)carbamate
CID 134473449
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[4-(tert-butylamino)cyclohexyl]carbamate
CID 69286066
tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate
CID 15768172
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
2-hydroxy-2-oxoacetate;[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]azanium
CID 103596200
tert-butyl N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 98043496
tert-butyl N-(3,3-dicarbonofluoridoylcyclobutyl)carbamate
CID 155092613
tert-butyl N-[(1S)-3-aminocyclopentyl]carbamate
CID 129185983
tert-butyl N-piperidin-1-ium-4-ylcarbamate
CID 6927761

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-ium-2-carboxylate?
The IUPAC name of 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-ium-2-carboxylate (CID 75891236) is 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-ium-2-carboxylate is C[NH+]1CC(NC(=O)OC(C)(C)C)CC1C(=O)[O-].
What is the InChIKey of 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-ium-2-carboxylate?
The InChIKey is AZGABNOEFBPTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-11(2,3)17-10(16)12-7-5-8(9(14)15)13(4)6-7/h7-8H,5-6H2,1-4H3,(H,12,16)(H,14,15).
What are the key properties of 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-ium-2-carboxylate?
1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-ium-2-carboxylate has a molecular weight of 244.29 g/mol, XLogP of -2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 75891236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).