(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid

C12H19NO4 — CID 97112153

IUPAC(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@]2(C(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-6-8-4-5-12(8,7-13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)/t8-,12-/m0/s1
InChIKeyHFZDQTVYEXMISZ-UFBFGSQYSA-N
MW241.29 g/mol
LogP1.72
Rot. Bonds1

About (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid

(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid (PubChem CID 97112153) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid
PubChem CID97112153
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@]2(C(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-6-8-4-5-12(8,7-13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)/t8-,12-/m0/s1
InChIKeyHFZDQTVYEXMISZ-UFBFGSQYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid
CID 138013780
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167994280
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 97291630
tert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 155821613
3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 103719544
(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4,6,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylic acid
CID 71305758
2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate
CID 165440450
tert-butyl (3aS,6aS)-3a-(cyclopentylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 119044067
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopentane-1-carboxylic acid
CID 57429712
(3aS,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
CID 125424158
tert-butyl 8-hydroxy-8-methyl-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 162493694
1-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]piperidin-4-yl]cyclopropane-1-carboxylic acid
CID 175130528

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid?
The IUPAC name of (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid (CID 97112153) is (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid.
What is the SMILES notation for (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid?
The canonical SMILES for (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H]2CC[C@]2(C(=O)O)C1.
What is the InChIKey of (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid?
The InChIKey is HFZDQTVYEXMISZ-UFBFGSQYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-6-8-4-5-12(8,7-13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)/t8-,12-/m0/s1.
What are the key properties of (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid?
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid is sourced from PubChem (CID 97112153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).