2-[[[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]methyl]-3-cyclopropylpropanoic acid

C16H23NO3 — CID 164634058

IUPAC2-[[[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]methyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)C(CNC(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2)CC1CC1
InChIInChI=1S/C16H23NO3/c18-15(14-8-11-3-5-12(14)6-4-11)17-9-13(16(19)20)7-10-1-2-10/h3,5,10-14H,1-2,4,6-9H2,(H,17,18)(H,19,20)/t11-,12+,13?,14-/m0/s1
InChIKeyOBSGJZIXMBMJRY-PIGZVRMJSA-N
MW277.36 g/mol
LogP2.21
Rot. Bonds6

About 2-[[[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]methyl]-3-cyclopropylpropanoic acid

2-[[[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]methyl]-3-cyclopropylpropanoic acid (PubChem CID 164634058) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[[[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]methyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-[[[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]methyl]-3-cyclopropylpropanoic acid
PubChem CID164634058
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[[[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]methyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)C(CNC(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2)CC1CC1
InChIInChI=1S/C16H23NO3/c18-15(14-8-11-3-5-12(14)6-4-11)17-9-13(16(19)20)7-10-1-2-10/h3,5,10-14H,1-2,4,6-9H2,(H,17,18)(H,19,20)/t11-,12+,13?,14-/m0/s1
InChIKeyOBSGJZIXMBMJRY-PIGZVRMJSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]methyl]-3-cyclopropylpropanoic acid with MolForge

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Related Compounds

2-[(Cyclohex-3-ene-1-carbonylamino)methyl]-3-cyclopropylpropanoic acid
CID 132387651
(2R)-2-cyclohexyl-3-(cyclopent-3-ene-1-carbonylamino)propanoic acid
CID 164640817
(1R,6S)-6-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid
CID 154869361
3-[[(1S,4aS,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoic acid
CID 57485013
3-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoic acid
CID 58330113
3-[(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl)amino]propanoic acid
CID 68228483
3-[[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoic acid
CID 68267924
3-[[(Z)-11-(2-pentylcyclopropyl)undec-9-enoyl]amino]propanoic acid
CID 167209064
3-[(Cyclohexylmethyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 6467695
3-{[2-(Cyclohex-1-en-1-yl)ethyl]carbamoyl}bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 6471051
(1R,2R,3S,4S)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 8060375
(1R,2R,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 8067786

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]methyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 2-[[[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]methyl]-3-cyclopropylpropanoic acid (CID 164634058) is 2-[[[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]methyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 2-[[[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]methyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 2-[[[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]methyl]-3-cyclopropylpropanoic acid is O=C(O)C(CNC(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2)CC1CC1.
What is the InChIKey of 2-[[[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]methyl]-3-cyclopropylpropanoic acid?
The InChIKey is OBSGJZIXMBMJRY-PIGZVRMJSA-N. The full InChI is InChI=1S/C16H23NO3/c18-15(14-8-11-3-5-12(14)6-4-11)17-9-13(16(19)20)7-10-1-2-10/h3,5,10-14H,1-2,4,6-9H2,(H,17,18)(H,19,20)/t11-,12+,13?,14-/m0/s1.
What are the key properties of 2-[[[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]methyl]-3-cyclopropylpropanoic acid?
2-[[[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]methyl]-3-cyclopropylpropanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]methyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 164634058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).