(1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid

C12H19NO4 — CID 155904575

IUPAC(1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@]2(C(=O)O)CC[C@@H]1C2
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-7-12(9(14)15)5-4-8(13)6-12/h8H,4-7H2,1-3H3,(H,14,15)/t8-,12-/m1/s1
InChIKeyPPLYOBSEWYKGDC-PRHODGIISA-N
MW241.29 g/mol
LogP1.86
Rot. Bonds1

About (1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid

(1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid (PubChem CID 155904575) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid.

Molecular Properties

Compound Name(1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid
PubChem CID155904575
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@]2(C(=O)O)CC[C@@H]1C2
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-7-12(9(14)15)5-4-8(13)6-12/h8H,4-7H2,1-3H3,(H,14,15)/t8-,12-/m1/s1
InChIKeyPPLYOBSEWYKGDC-PRHODGIISA-N
XLogP1.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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

Analyze (1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid with MolForge

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Related Compounds

(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate
CID 172640853
tert-butyl (1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 155905577
tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
CID 155970912
tert-butyl 4-[methoxy(methyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 169066755
tert-butyl (1R,5R)-1-hydroxy-2-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate
CID 130892555
tert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 117050489
tert-butyl 1-fluoro-8-oxo-6-azabicyclo[3.2.2]nonane-6-carboxylate
CID 174044192
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
(3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid
CID 99945788
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid
CID 118990694
tert-butyl 2-tert-butyl-5,5-difluoropiperidine-1-carboxylate
CID 168743098
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 126622881

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid?
The IUPAC name of (1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid (CID 155904575) is (1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid.
What is the SMILES notation for (1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid?
The canonical SMILES for (1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@]2(C(=O)O)CC[C@@H]1C2.
What is the InChIKey of (1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid?
The InChIKey is PPLYOBSEWYKGDC-PRHODGIISA-N. The full InChI is InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-7-12(9(14)15)5-4-8(13)6-12/h8H,4-7H2,1-3H3,(H,14,15)/t8-,12-/m1/s1.
What are the key properties of (1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid?
(1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid is sourced from PubChem (CID 155904575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).