(1R,2R,3R,4R)-3-[(3,4-dichlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H15Cl2NO3 — CID 124764183

IUPAC(1R,2R,3R,4R)-3-[(3,4-dichlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)NCc2ccc(Cl)c(Cl)c2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H15Cl2NO3/c17-11-4-1-8(5-12(11)18)7-19-15(20)13-9-2-3-10(6-9)14(13)16(21)22/h1-5,9-10,13-14H,6-7H2,(H,19,20)(H,21,22)/t9-,10-,13+,14+/m0/s1
InChIKeyMAUNCTTZLOVZAQ-DUBDDPSESA-N
MW340.21 g/mol
LogP3.13
Rot. Bonds4

About (1R,2R,3R,4R)-3-[(3,4-dichlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3R,4R)-3-[(3,4-dichlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124764183) has the molecular formula C16H15Cl2NO3 and a molecular weight of 340.21 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[(3,4-dichlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[(3,4-dichlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124764183
Molecular FormulaC16H15Cl2NO3
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC Name(1R,2R,3R,4R)-3-[(3,4-dichlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)NCc2ccc(Cl)c(Cl)c2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H15Cl2NO3/c17-11-4-1-8(5-12(11)18)7-19-15(20)13-9-2-3-10(6-9)14(13)16(21)22/h1-5,9-10,13-14H,6-7H2,(H,19,20)(H,21,22)/t9-,10-,13+,14+/m0/s1
InChIKeyMAUNCTTZLOVZAQ-DUBDDPSESA-N
XLogP3.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 53.13
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

(1R,2S,3S,4S)-3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6593008
(1R,2R,3S,4R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720814
(1R,2S,3R,4S)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11879256
(1R,2S,3R,4R)-3-[(2-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292046
(1R,2S,3S,4S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922549
(1R,2R,3R,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124780786
(1R,2S,3S,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98125121
3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 45330660
(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98211115
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 17379047
(1R,2S,3S,4R)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98473537
(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51017090

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[(3,4-dichlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[(3,4-dichlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124764183) is (1R,2R,3R,4R)-3-[(3,4-dichlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[(3,4-dichlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[(3,4-dichlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@H]1[C@H](C(=O)NCc2ccc(Cl)c(Cl)c2)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3R,4R)-3-[(3,4-dichlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is MAUNCTTZLOVZAQ-DUBDDPSESA-N. The full InChI is InChI=1S/C16H15Cl2NO3/c17-11-4-1-8(5-12(11)18)7-19-15(20)13-9-2-3-10(6-9)14(13)16(21)22/h1-5,9-10,13-14H,6-7H2,(H,19,20)(H,21,22)/t9-,10-,13+,14+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3-[(3,4-dichlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-[(3,4-dichlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 340.21 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[(3,4-dichlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124764183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).