(1S,2R,4S,6R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azatricyclo[4.2.1.02,4]nonane-4-carboxylic acid

C14H21NO4 — CID 138008219

IUPAC(1S,2R,4S,6R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azatricyclo[4.2.1.02,4]nonane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@@H]1C[C@]1(C(=O)O)C2
InChIInChI=1S/C14H21NO4/c1-13(2,3)19-12(18)15-8-4-5-10(15)9-7-14(9,6-8)11(16)17/h8-10H,4-7H2,1-3H3,(H,16,17)/t8-,9+,10+,14-/m1/s1
InChIKeyRJYABXMDINNLBZ-MAGOMRGPSA-N
MW267.32 g/mol
LogP2.25
Rot. Bonds1

About (1S,2R,4S,6R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azatricyclo[4.2.1.02,4]nonane-4-carboxylic acid

(1S,2R,4S,6R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azatricyclo[4.2.1.02,4]nonane-4-carboxylic acid (PubChem CID 138008219) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (1S,2R,4S,6R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azatricyclo[4.2.1.02,4]nonane-4-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4S,6R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azatricyclo[4.2.1.02,4]nonane-4-carboxylic acid
PubChem CID138008219
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(1S,2R,4S,6R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azatricyclo[4.2.1.02,4]nonane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@@H]1C[C@]1(C(=O)O)C2
InChIInChI=1S/C14H21NO4/c1-13(2,3)19-12(18)15-8-4-5-10(15)9-7-14(9,6-8)11(16)17/h8-10H,4-7H2,1-3H3,(H,16,17)/t8-,9+,10+,14-/m1/s1
InChIKeyRJYABXMDINNLBZ-MAGOMRGPSA-N
XLogP2.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azatricyclo[4.2.1.02,4]nonane-4-carboxylic acid?
The IUPAC name of (1S,2R,4S,6R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azatricyclo[4.2.1.02,4]nonane-4-carboxylic acid (CID 138008219) is (1S,2R,4S,6R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azatricyclo[4.2.1.02,4]nonane-4-carboxylic acid.
What is the SMILES notation for (1S,2R,4S,6R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azatricyclo[4.2.1.02,4]nonane-4-carboxylic acid?
The canonical SMILES for (1S,2R,4S,6R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azatricyclo[4.2.1.02,4]nonane-4-carboxylic acid is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@@H]1C[C@]1(C(=O)O)C2.
What is the InChIKey of (1S,2R,4S,6R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azatricyclo[4.2.1.02,4]nonane-4-carboxylic acid?
The InChIKey is RJYABXMDINNLBZ-MAGOMRGPSA-N. The full InChI is InChI=1S/C14H21NO4/c1-13(2,3)19-12(18)15-8-4-5-10(15)9-7-14(9,6-8)11(16)17/h8-10H,4-7H2,1-3H3,(H,16,17)/t8-,9+,10+,14-/m1/s1.
What are the key properties of (1S,2R,4S,6R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azatricyclo[4.2.1.02,4]nonane-4-carboxylic acid?
(1S,2R,4S,6R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azatricyclo[4.2.1.02,4]nonane-4-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azatricyclo[4.2.1.02,4]nonane-4-carboxylic acid is sourced from PubChem (CID 138008219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).