(1S,2R,4S,5S,6R,7R)-7-(benzylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

C18H19NO3 — CID 124718862

IUPAC(1S,2R,4S,5S,6R,7R)-7-(benzylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@H]23)[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C18H19NO3/c20-17(19-9-10-4-2-1-3-5-10)15-11-6-7-12(14-8-13(11)14)16(15)18(21)22/h1-7,11-16H,8-9H2,(H,19,20)(H,21,22)/t11-,12-,13-,14+,15+,16+/m0/s1
InChIKeyFIOSFBRBAZSKEI-YZXKGSGOSA-N
MW297.35 g/mol
LogP2.07
Rot. Bonds4

About (1S,2R,4S,5S,6R,7R)-7-(benzylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

(1S,2R,4S,5S,6R,7R)-7-(benzylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (PubChem CID 124718862) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (1S,2R,4S,5S,6R,7R)-7-(benzylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4S,5S,6R,7R)-7-(benzylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
PubChem CID124718862
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(1S,2R,4S,5S,6R,7R)-7-(benzylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@H]23)[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C18H19NO3/c20-17(19-9-10-4-2-1-3-5-10)15-11-6-7-12(14-8-13(11)14)16(15)18(21)22/h1-7,11-16H,8-9H2,(H,19,20)(H,21,22)/t11-,12-,13-,14+,15+,16+/m0/s1
InChIKeyFIOSFBRBAZSKEI-YZXKGSGOSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3S,4R)-3-(benzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869079
(1S,2R,3R,4R)-3-(benzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869081
N-benzyladamantane-2-carboxamide
CID 51191471
16-(benzylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 6611403
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
cis-(2S,3R)-N-benzyl-2,3-diphenylcyclopropane-1-carboxamide
CID 101216317
(1S,2S,3R,4R)-3-amino-N-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 130757036
(1R,2S,4S,5R,6S,7R)-7-[(4-ethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98188845
(1S,2S,4S,5R,6S,7R)-7-(1-adamantylmethylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98047471
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
(1S,2S,4S,5R,6S,7S)-7-[(4-bromophenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98277702
(1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 11859332

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S,6R,7R)-7-(benzylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The IUPAC name of (1S,2R,4S,5S,6R,7R)-7-(benzylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (CID 124718862) is (1S,2R,4S,5S,6R,7R)-7-(benzylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.
What is the SMILES notation for (1S,2R,4S,5S,6R,7R)-7-(benzylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,2R,4S,5S,6R,7R)-7-(benzylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is O=C(O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@H]23)[C@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (1S,2R,4S,5S,6R,7R)-7-(benzylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The InChIKey is FIOSFBRBAZSKEI-YZXKGSGOSA-N. The full InChI is InChI=1S/C18H19NO3/c20-17(19-9-10-4-2-1-3-5-10)15-11-6-7-12(14-8-13(11)14)16(15)18(21)22/h1-7,11-16H,8-9H2,(H,19,20)(H,21,22)/t11-,12-,13-,14+,15+,16+/m0/s1.
What are the key properties of (1S,2R,4S,5S,6R,7R)-7-(benzylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
(1S,2R,4S,5S,6R,7R)-7-(benzylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S,6R,7R)-7-(benzylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is sourced from PubChem (CID 124718862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).