(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid

C14H23NO4 — CID 97111748

IUPAC(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCC[C@@H](C1)C2C(=O)O
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-7-9-5-4-6-10(8-15)11(9)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9-,10+,11?
InChIKeyVWIXGZCJQXOWMF-ZACCUICWSA-N
MW269.34 g/mol
LogP2.35
Rot. Bonds1

About (1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid

(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 97111748) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is (1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID97111748
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCC[C@@H](C1)C2C(=O)O
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-7-9-5-4-6-10(8-15)11(9)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9-,10+,11?
InChIKeyVWIXGZCJQXOWMF-ZACCUICWSA-N
XLogP2.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 22594529
(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 162023448
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrole-2-carboxylate
CID 155725053
tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl 4-(aminomethyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 83919928
tert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 82380907
(4aR,8S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-8-carboxylic acid
CID 129379092
tert-butyl 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 68729079
tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 155324247

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of (1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid (CID 97111748) is (1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for (1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H]2CCC[C@@H](C1)C2C(=O)O.
What is the InChIKey of (1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is VWIXGZCJQXOWMF-ZACCUICWSA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-7-9-5-4-6-10(8-15)11(9)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9-,10+,11?.
What are the key properties of (1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid?
(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 97111748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).