(1R,2S,3R,4R)-3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C19H23NO3 — CID 98294299

IUPAC(1R,2S,3R,4R)-3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCC(C)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)cc1
InChIInChI=1S/C19H23NO3/c1-11(2)12-7-9-15(10-8-12)20-18(21)16-13-3-5-14(6-4-13)17(16)19(22)23/h3,5,7-11,13-14,16-17H,4,6H2,1-2H3,(H,20,21)(H,22,23)/t13-,14-,16+,17-/m0/s1
InChIKeyASPCYJVMDPAVEH-DIECFANBSA-N
MW313.40 g/mol
LogP3.66
Rot. Bonds4

About (1R,2S,3R,4R)-3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2S,3R,4R)-3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 98294299) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID98294299
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(1R,2S,3R,4R)-3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCC(C)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)cc1
InChIInChI=1S/C19H23NO3/c1-11(2)12-7-9-15(10-8-12)20-18(21)16-13-3-5-14(6-4-13)17(16)19(22)23/h3,5,7-11,13-14,16-17H,4,6H2,1-2H3,(H,20,21)(H,22,23)/t13-,14-,16+,17-/m0/s1
InChIKeyASPCYJVMDPAVEH-DIECFANBSA-N
XLogP3.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.66
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,3R,4R)-3-(phenylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98524708
(1R,2S,3R,4S)-3-[[4-(4-chlorophenoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51706856
(1R,2R,3R,4R)-3-[[4-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124714467
ethane;N-(4-propan-2-ylphenyl)cyclopropanecarboxamide
CID 143709659
(1S,2S,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 100731817
(1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98310901
(1R,2S,3S,4S)-3-[[3-cyano-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51705795
(1R,2S,3R,4R)-3-[[4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260530
(2R,5S)-5-[(4-propan-2-ylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944341
3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3561187
N-(4-propan-2-ylphenyl)cyclohexanecarboxamide
CID 849011
(1R,2R,3R,4R)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124868393

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 98294299) is (1R,2S,3R,4R)-3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is CC(C)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)cc1.
What is the InChIKey of (1R,2S,3R,4R)-3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is ASPCYJVMDPAVEH-DIECFANBSA-N. The full InChI is InChI=1S/C19H23NO3/c1-11(2)12-7-9-15(10-8-12)20-18(21)16-13-3-5-14(6-4-13)17(16)19(22)23/h3,5,7-11,13-14,16-17H,4,6H2,1-2H3,(H,20,21)(H,22,23)/t13-,14-,16+,17-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 98294299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).