4-[[(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid

C17H21N3O3 — CID 166289988

IUPAC4-[[(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(NC12CCC(C(=O)O)(CC1)CC2)c1n[nH]c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C17H21N3O3/c21-14(13-11-8-9-7-10(9)12(11)19-20-13)18-17-4-1-16(2-5-17,3-6-17)15(22)23/h9-10H,1-8H2,(H,18,21)(H,19,20)(H,22,23)/t9-,10-,16?,17?/m1/s1
InChIKeyDDXSTDMRMGLFAL-XAALNOIJSA-N
MW315.37 g/mol
LogP1.98
Rot. Bonds3

About 4-[[(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 166289988) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[[(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID166289988
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-[[(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(NC12CCC(C(=O)O)(CC1)CC2)c1n[nH]c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C17H21N3O3/c21-14(13-11-8-9-7-10(9)12(11)19-20-13)18-17-4-1-16(2-5-17,3-6-17)15(22)23/h9-10H,1-8H2,(H,18,21)(H,19,20)(H,22,23)/t9-,10-,16?,17?/m1/s1
InChIKeyDDXSTDMRMGLFAL-XAALNOIJSA-N
XLogP1.98
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 166289988) is 4-[[(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(NC12CCC(C(=O)O)(CC1)CC2)c1n[nH]c2c1C[C@H]1C[C@@H]21.
What is the InChIKey of 4-[[(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is DDXSTDMRMGLFAL-XAALNOIJSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-14(13-11-8-9-7-10(9)12(11)19-20-13)18-17-4-1-16(2-5-17,3-6-17)15(22)23/h9-10H,1-8H2,(H,18,21)(H,19,20)(H,22,23)/t9-,10-,16?,17?/m1/s1.
What are the key properties of 4-[[(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 166289988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).