3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid

C12H19NO4 — CID 122508081

IUPAC3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)C12CC(C(=O)O)(C1)C2
InChIInChI=1S/C12H19NO4/c1-10(2,3)17-9(16)13(4)12-5-11(6-12,7-12)8(14)15/h5-7H2,1-4H3,(H,14,15)
InChIKeyOOVJVOUDUZUOGM-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.86
Rot. Bonds2

About 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 122508081) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID122508081
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)C12CC(C(=O)O)(C1)C2
InChIInChI=1S/C12H19NO4/c1-10(2,3)17-9(16)13(4)12-5-11(6-12,7-12)8(14)15/h5-7H2,1-4H3,(H,14,15)
InChIKeyOOVJVOUDUZUOGM-UHFFFAOYSA-N
XLogP1.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 23149699
tert-butyl N-(3-cyanothietan-3-yl)-N-methylcarbamate
CID 154704802
1-[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 87842086
tert-butyl N-methyl-N-(1-methyl-4-oxocyclohexyl)carbamate
CID 155896883
1,5-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-3-carboxylic acid
CID 81468523
4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.1.1]hexane-1-carboxylic acid
CID 25324806
tert-butyl N-[(1S,2S)-1-(bromomethyl)-2-methylcyclopropyl]-N-methylcarbamate
CID 69436573
cis-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-formylcyclopropane-1-carboxylic acid
CID 88978233
tert-butyl N-methyl-N-(1-prop-2-enoylcyclobutyl)carbamate
CID 165468411
tert-butyl N-[1-(difluoromethoxymethyl)cyclopropyl]-N-methylcarbamate
CID 142576914
tert-butyl N-[1-(2-ethoxyacetyl)cyclopropyl]-N-methylcarbamate
CID 165471468
tert-butyl N-acetyl-N-methylcarbamate
CID 11052126

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 122508081) is 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid is CN(C(=O)OC(C)(C)C)C12CC(C(=O)O)(C1)C2.
What is the InChIKey of 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is OOVJVOUDUZUOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-10(2,3)17-9(16)13(4)12-5-11(6-12,7-12)8(14)15/h5-7H2,1-4H3,(H,14,15).
What are the key properties of 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 122508081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).