(1R,2S,3R,4R)-3-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H15NO7 — CID 98618799

IUPAC(1R,2S,3R,4R)-3-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H15NO7/c15-8(16)4-14(5-9(17)18)12(19)10-6-1-2-7(3-6)11(10)13(20)21/h1-2,6-7,10-11H,3-5H2,(H,15,16)(H,17,18)(H,20,21)/t6-,7-,10+,11-/m0/s1
InChIKeyZYAKWTNQXTXTBY-JDYBYMESSA-N
MW297.26 g/mol
LogP-0.49
Rot. Bonds6

About (1R,2S,3R,4R)-3-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4R)-3-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98618799) has the molecular formula C13H15NO7 and a molecular weight of 297.26 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98618799
Molecular FormulaC13H15NO7
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Name(1R,2S,3R,4R)-3-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H15NO7/c15-8(16)4-14(5-9(17)18)12(19)10-6-1-2-7(3-6)11(10)13(20)21/h1-2,6-7,10-11H,3-5H2,(H,15,16)(H,17,18)(H,20,21)/t6-,7-,10+,11-/m0/s1
InChIKeyZYAKWTNQXTXTBY-JDYBYMESSA-N
XLogP-0.49
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4S)-3-(dibutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419039
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
(1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99806225
(1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298333
(1S,2R,3R,4R)-3-[bis(2-methoxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50904089
(1R,2S,3R,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98151063
3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 58722608
(2R,3R)-2-N,2-N,3-N,3-N-tetraethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 10040011
(1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717305
3-[butyl(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60950043
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;carbon monoxide
CID 88516165
3-[2-cyanoethyl(ethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 54876354

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98618799) is (1R,2S,3R,4R)-3-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)CN(CC(=O)O)C(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3R,4R)-3-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZYAKWTNQXTXTBY-JDYBYMESSA-N. The full InChI is InChI=1S/C13H15NO7/c15-8(16)4-14(5-9(17)18)12(19)10-6-1-2-7(3-6)11(10)13(20)21/h1-2,6-7,10-11H,3-5H2,(H,15,16)(H,17,18)(H,20,21)/t6-,7-,10+,11-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 297.26 g/mol, XLogP of -0.49, 6 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-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98618799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).