(1R,2R,3R,4R)-2-methyl-3-[[(2-phenylacetyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H20N2O4 — CID 124754837

IUPAC(1R,2R,3R,4R)-2-methyl-3-[[(2-phenylacetyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@]1(C(=O)O)[C@H](C(=O)NNC(=O)Cc2ccccc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H20N2O4/c1-18(17(23)24)13-8-7-12(10-13)15(18)16(22)20-19-14(21)9-11-5-3-2-4-6-11/h2-8,12-13,15H,9-10H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-,15-,18+/m0/s1
InChIKeyPABRTHCETSBUHF-BWQRHGBYSA-N
MW328.37 g/mol
LogP1.29
Rot. Bonds4

About (1R,2R,3R,4R)-2-methyl-3-[[(2-phenylacetyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3R,4R)-2-methyl-3-[[(2-phenylacetyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124754837) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (1R,2R,3R,4R)-2-methyl-3-[[(2-phenylacetyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-2-methyl-3-[[(2-phenylacetyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124754837
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(1R,2R,3R,4R)-2-methyl-3-[[(2-phenylacetyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@]1(C(=O)O)[C@H](C(=O)NNC(=O)Cc2ccccc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H20N2O4/c1-18(17(23)24)13-8-7-12(10-13)15(18)16(22)20-19-14(21)9-11-5-3-2-4-6-11/h2-8,12-13,15H,9-10H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-,15-,18+/m0/s1
InChIKeyPABRTHCETSBUHF-BWQRHGBYSA-N
XLogP1.29
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4R)-3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98088700
(1R,2R,3R,4R)-2-methyl-3-[[[2-(4-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23350788
(1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 98532182
N'-(2-chloroacetyl)-2-phenylacetohydrazide
CID 1133001
trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6545228
N'-(2-phenylacetyl)piperidine-4-carbohydrazide
CID 82121690
dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 13003697
1-[[(2-phenylacetyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449471
(1R,2S,3R,4R)-3-[(3-phenylpropanoylamino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18555549
(1S)-N'-(2-phenylacetyl)cyclohex-3-ene-1-carbohydrazide
CID 766579
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-phenylacetamide
CID 110416748
N-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-phenylacetamide
CID 6543642

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-2-methyl-3-[[(2-phenylacetyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-2-methyl-3-[[(2-phenylacetyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124754837) is (1R,2R,3R,4R)-2-methyl-3-[[(2-phenylacetyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-2-methyl-3-[[(2-phenylacetyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-2-methyl-3-[[(2-phenylacetyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@]1(C(=O)O)[C@H](C(=O)NNC(=O)Cc2ccccc2)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3R,4R)-2-methyl-3-[[(2-phenylacetyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is PABRTHCETSBUHF-BWQRHGBYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-18(17(23)24)13-8-7-12(10-13)15(18)16(22)20-19-14(21)9-11-5-3-2-4-6-11/h2-8,12-13,15H,9-10H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-,15-,18+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-2-methyl-3-[[(2-phenylacetyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-2-methyl-3-[[(2-phenylacetyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-2-methyl-3-[[(2-phenylacetyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124754837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).