tert-butyl N-(4-methylpyrrolidin-1-ium-3-yl)carbamate

C10H21N2O2+ — CID 155619657

IUPACtert-butyl N-(4-methylpyrrolidin-1-ium-3-yl)carbamate
SMILESCC1C[NH2+]CC1NC(=O)OC(C)(C)C
InChIInChI=1S/C10H20N2O2/c1-7-5-11-6-8(7)12-9(13)14-10(2,3)4/h7-8,11H,5-6H2,1-4H3,(H,12,13)/p+1
InChIKeyBKITXDSDJGOXPN-UHFFFAOYSA-O
MW201.29 g/mol
LogP0.09
Rot. Bonds1

About tert-butyl N-(4-methylpyrrolidin-1-ium-3-yl)carbamate

tert-butyl N-(4-methylpyrrolidin-1-ium-3-yl)carbamate (PubChem CID 155619657) has the molecular formula C10H21N2O2+ and a molecular weight of 201.29 g/mol. Its IUPAC name is tert-butyl N-(4-methylpyrrolidin-1-ium-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-methylpyrrolidin-1-ium-3-yl)carbamate
PubChem CID155619657
Molecular FormulaC10H21N2O2+
Molecular Weight201.29 g/mol
Exact Mass201.16
IUPAC Nametert-butyl N-(4-methylpyrrolidin-1-ium-3-yl)carbamate
SMILESCC1C[NH2+]CC1NC(=O)OC(C)(C)C
InChIInChI=1S/C10H20N2O2/c1-7-5-11-6-8(7)12-9(13)14-10(2,3)4/h7-8,11H,5-6H2,1-4H3,(H,12,13)/p+1
InChIKeyBKITXDSDJGOXPN-UHFFFAOYSA-O
XLogP0.09
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-[(1S,2S,4S)-4-hydroxy-2-methylcyclopentyl]carbamate
CID 141291381
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 147823872
tert-butyl N-[(1R)-2-aminocyclobutyl]carbamate
CID 174298554
tert-butyl N-piperidin-1-ium-4-ylcarbamate
CID 6927761
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480
(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylic acid
CID 175446818

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-methylpyrrolidin-1-ium-3-yl)carbamate?
The IUPAC name of tert-butyl N-(4-methylpyrrolidin-1-ium-3-yl)carbamate (CID 155619657) is tert-butyl N-(4-methylpyrrolidin-1-ium-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-methylpyrrolidin-1-ium-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-methylpyrrolidin-1-ium-3-yl)carbamate is CC1C[NH2+]CC1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-methylpyrrolidin-1-ium-3-yl)carbamate?
The InChIKey is BKITXDSDJGOXPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H20N2O2/c1-7-5-11-6-8(7)12-9(13)14-10(2,3)4/h7-8,11H,5-6H2,1-4H3,(H,12,13)/p+1.
What are the key properties of tert-butyl N-(4-methylpyrrolidin-1-ium-3-yl)carbamate?
tert-butyl N-(4-methylpyrrolidin-1-ium-3-yl)carbamate has a molecular weight of 201.29 g/mol, XLogP of 0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-methylpyrrolidin-1-ium-3-yl)carbamate is sourced from PubChem (CID 155619657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).