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

C19H20Cl2N2O5 — CID 100708543

IUPAC(1R,2S,3R,4S)-3-[[[(2R)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)NNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C19H20Cl2N2O5/c1-2-13(28-14-8-11(20)5-6-12(14)21)17(24)22-23-18(25)15-9-3-4-10(7-9)16(15)19(26)27/h3-6,8-10,13,15-16H,2,7H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t9-,10+,13-,15-,16+/m1/s1
InChIKeyAPTZUNALKUCBEW-FFBJCKDISA-N
MW427.28 g/mol
LogP2.82
Rot. Bonds6

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

(1R,2S,3R,4S)-3-[[[(2R)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 100708543) has the molecular formula C19H20Cl2N2O5 and a molecular weight of 427.28 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[[(2R)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[[[(2R)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID100708543
Molecular FormulaC19H20Cl2N2O5
Molecular Weight427.28 g/mol
Exact Mass426.07
IUPAC Name(1R,2S,3R,4S)-3-[[[(2R)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)NNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C19H20Cl2N2O5/c1-2-13(28-14-8-11(20)5-6-12(14)21)17(24)22-23-18(25)15-9-3-4-10(7-9)16(15)19(26)27/h3-6,8-10,13,15-16H,2,7H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t9-,10+,13-,15-,16+/m1/s1
InChIKeyAPTZUNALKUCBEW-FFBJCKDISA-N
XLogP2.82
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 52.82
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'}

Analyze (1R,2S,3R,4S)-3-[[[(2R)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

(1S,2S,3R,4R)-3-[[[(2S)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27526599
4-[2-[2-(2,5-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoic acid
CID 4252186
2-(2,5-dichlorophenoxy)butanamide
CID 62901251
(1R,2R,3S,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126387871
(1R,2S,3R,4R)-3-[(2,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152603
(1R,2S,3R,4S)-3-[[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100712636
(2S)-N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(2,5-dichlorophenoxy)butanamide
CID 51417522
3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 45330660
ethyl 2-(2,5-dichlorophenoxy)pentanoate
CID 83038151
(1R,2S,3S,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51390926
(2R)-2-(2,5-dichlorophenoxy)-N-[(1S)-1-(3-methoxyphenyl)ethyl]butanamide
CID 994885
methyl 2-(2,5-dichlorophenoxy)hexanoate
CID 113373433

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[[(2R)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[[[(2R)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 100708543) is (1R,2S,3R,4S)-3-[[[(2R)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[[[(2R)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[[[(2R)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)NNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,2S,3R,4S)-3-[[[(2R)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is APTZUNALKUCBEW-FFBJCKDISA-N. The full InChI is InChI=1S/C19H20Cl2N2O5/c1-2-13(28-14-8-11(20)5-6-12(14)21)17(24)22-23-18(25)15-9-3-4-10(7-9)16(15)19(26)27/h3-6,8-10,13,15-16H,2,7H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t9-,10+,13-,15-,16+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[[[(2R)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-[[[(2R)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 427.28 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[[[(2R)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 100708543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).