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

C16H18N2O5 — CID 98219437

IUPAC(1R,2S,3R,4R)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCc1occc1C(=O)NNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C16H18N2O5/c1-8-11(6-7-23-8)14(19)17-18-15(20)12-9-2-4-10(5-3-9)13(12)16(21)22/h2,4,6-7,9-10,12-13H,3,5H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t9-,10-,12+,13-/m0/s1
InChIKeyZSHCLNMZGHDSTQ-DJIHRAIXSA-N
MW318.33 g/mol
LogP1.26
Rot. Bonds3

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

(1R,2S,3R,4R)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 98219437) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID98219437
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name(1R,2S,3R,4R)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCc1occc1C(=O)NNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C16H18N2O5/c1-8-11(6-7-23-8)14(19)17-18-15(20)12-9-2-4-10(5-3-9)13(12)16(21)22/h2,4,6-7,9-10,12-13H,3,5H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t9-,10-,12+,13-/m0/s1
InChIKeyZSHCLNMZGHDSTQ-DJIHRAIXSA-N
XLogP1.26
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4245901
trans-(1S,2S)-2-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylate
CID 2384128
1-N',4-N'-bis(2-methylfuran-3-carbonyl)benzene-1,4-dicarbohydrazide
CID 1011836
(1R,2S,3S,4R)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98290981
N'-(2-methylfuran-3-carbonyl)-5-phenylpyrazolidine-3-carbohydrazide
CID 84865540
(1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11889840
(1R,2R,3S,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126387871
N-iodo-2-methylfuran-3-carboxamide
CID 170236265
2-methyl-2-[(2-methylfuran-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545136
N'-(2,5-dichlorobenzoyl)-2-methylfuran-3-carbohydrazide
CID 965552
5-[2-(2-methylfuran-3-carbonyl)hydrazinyl]-5-oxopentanoic acid
CID 5103163
N'-(4,5-dimethylthiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide
CID 32725084

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 98219437) is (1R,2S,3R,4R)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is Cc1occc1C(=O)NNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1CC2.
What is the InChIKey of (1R,2S,3R,4R)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is ZSHCLNMZGHDSTQ-DJIHRAIXSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-8-11(6-7-23-8)14(19)17-18-15(20)12-9-2-4-10(5-3-9)13(12)16(21)22/h2,4,6-7,9-10,12-13H,3,5H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t9-,10-,12+,13-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 318.33 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 98219437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).