(1S,2R,4R)-7-[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C16H21NO3 — CID 154868448

IUPAC(1S,2R,4R)-7-[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C16H21NO3/c18-15(12-7-9-1-3-10(12)4-2-9)17-11-5-6-14(17)13(8-11)16(19)20/h1,3,9-14H,2,4-8H2,(H,19,20)/t9-,10+,11-,12-,13-,14+/m1/s1
InChIKeyHUAVJVNLRGMIKM-LEZGYBIHSA-N
MW275.35 g/mol
LogP2.05
Rot. Bonds2

About (1S,2R,4R)-7-[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,4R)-7-[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 154868448) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (1S,2R,4R)-7-[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R)-7-[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID154868448
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(1S,2R,4R)-7-[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C16H21NO3/c18-15(12-7-9-1-3-10(12)4-2-9)17-11-5-6-14(17)13(8-11)16(19)20/h1,3,9-14H,2,4-8H2,(H,19,20)/t9-,10+,11-,12-,13-,14+/m1/s1
InChIKeyHUAVJVNLRGMIKM-LEZGYBIHSA-N
XLogP2.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,4R)-7-[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

3-Methyl-5-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl)cyclohexane-1-carboxylic acid
CID 59950501
7-Pent-4-enoyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65521357
7-[2-(Cyclohexen-1-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65521526
7-(Cyclohex-3-ene-1-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65522320
7-(Bicyclo[2.2.1]hept-5-ene-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65522332
7-(Cyclopent-3-ene-1-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65523099
7-(2-Cyclopent-2-en-1-ylacetyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65523485
3-[Cyclohexyl(methyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 82036762
3-(Pyrrolidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 82036794
rel-(1R,2R,4S)-7-(3-cyclopenten-1-ylcarbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146039777
1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]pyrrolidine-3-carboxylic acid
CID 166315361

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-7-[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,4R)-7-[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 154868448) is (1S,2R,4R)-7-[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,4R)-7-[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,4R)-7-[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of (1S,2R,4R)-7-[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is HUAVJVNLRGMIKM-LEZGYBIHSA-N. The full InChI is InChI=1S/C16H21NO3/c18-15(12-7-9-1-3-10(12)4-2-9)17-11-5-6-14(17)13(8-11)16(19)20/h1,3,9-14H,2,4-8H2,(H,19,20)/t9-,10+,11-,12-,13-,14+/m1/s1.
What are the key properties of (1S,2R,4R)-7-[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,4R)-7-[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-7-[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 154868448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).