[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (5R)-5-benzamidohept-6-enoate

C24H33NO3 — CID 134955433

IUPAC[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (5R)-5-benzamidohept-6-enoate
SMILESC=C[C@@H](CCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C24H33NO3/c1-5-19(25-22(27)17-10-7-6-8-11-17)12-9-13-21(26)28-20-16-18-14-15-24(20,4)23(18,2)3/h5-8,10-11,18-20H,1,9,12-16H2,2-4H3,(H,25,27)/t18-,19-,20+,24+/m0/s1
InChIKeyRIBFXUCNAALTGO-PWSZPPJVSA-N
MW383.53 g/mol
LogP4.90
Rot. Bonds8

About [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (5R)-5-benzamidohept-6-enoate

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (5R)-5-benzamidohept-6-enoate (PubChem CID 134955433) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (5R)-5-benzamidohept-6-enoate.

Molecular Properties

Compound Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (5R)-5-benzamidohept-6-enoate
PubChem CID134955433
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (5R)-5-benzamidohept-6-enoate
SMILESC=C[C@@H](CCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C24H33NO3/c1-5-19(25-22(27)17-10-7-6-8-11-17)12-9-13-21(26)28-20-16-18-14-15-24(20,4)23(18,2)3/h5-8,10-11,18-20H,1,9,12-16H2,2-4H3,(H,25,27)/t18-,19-,20+,24+/m0/s1
InChIKeyRIBFXUCNAALTGO-PWSZPPJVSA-N
XLogP4.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
CID 102330026
buxusemine L
CID 177924594
[(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate
CID 14286097
[(6S,8S,11R,12S,14R,15S,16R)-15-[(1S)-1-benzamidoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
CID 163040964
[(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
CID 163045570
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzamido-2-[(1R)-3-formylcyclopent-3-en-1-yl]acetate
CID 10905710
cis-methyl (1S,3R)-3-[(1R)-1-benzamido-2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]cyclopentane-1-carboxylate
CID 11569900
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-benzamidopropanoate
CID 134870552
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4R)-4-benzamidohex-5-enoate
CID 134955367
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-benzamidohept-6-enoate
CID 134955368
[(1R)-2-[(2S,6R)-4-benzamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate
CID 154716249
(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl (R)-7-benzamidooctanoate-8,8,8-d3
CID 176730257

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (5R)-5-benzamidohept-6-enoate?
The IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (5R)-5-benzamidohept-6-enoate (CID 134955433) is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (5R)-5-benzamidohept-6-enoate.
What is the SMILES notation for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (5R)-5-benzamidohept-6-enoate?
The canonical SMILES for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (5R)-5-benzamidohept-6-enoate is C=C[C@@H](CCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)NC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (5R)-5-benzamidohept-6-enoate?
The InChIKey is RIBFXUCNAALTGO-PWSZPPJVSA-N. The full InChI is InChI=1S/C24H33NO3/c1-5-19(25-22(27)17-10-7-6-8-11-17)12-9-13-21(26)28-20-16-18-14-15-24(20,4)23(18,2)3/h5-8,10-11,18-20H,1,9,12-16H2,2-4H3,(H,25,27)/t18-,19-,20+,24+/m0/s1.
What are the key properties of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (5R)-5-benzamidohept-6-enoate?
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (5R)-5-benzamidohept-6-enoate has a molecular weight of 383.53 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (5R)-5-benzamidohept-6-enoate is sourced from PubChem (CID 134955433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).