(1S,2R,3S,4R)-3-[(3,5-dichlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H10Cl2NO4- — CID 11879385

IUPAC(1S,2R,3S,4R)-3-[(3,5-dichlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C14H11Cl2NO4/c15-6-3-7(16)5-8(4-6)17-13(18)11-9-1-2-10(21-9)12(11)14(19)20/h1-5,9-12H,(H,17,18)(H,19,20)/p-1/t9-,10+,11-,12+/m1/s1
InChIKeyLPMJXZCKUWKSPX-KXNHARMFSA-M
MW327.14 g/mol
LogP1.25
Rot. Bonds3

About (1S,2R,3S,4R)-3-[(3,5-dichlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

(1S,2R,3S,4R)-3-[(3,5-dichlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11879385) has the molecular formula C14H10Cl2NO4- and a molecular weight of 327.14 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-[(3,5-dichlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-[(3,5-dichlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11879385
Molecular FormulaC14H10Cl2NO4-
Molecular Weight327.14 g/mol
Exact Mass326.00
IUPAC Name(1S,2R,3S,4R)-3-[(3,5-dichlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C14H11Cl2NO4/c15-6-3-7(16)5-8(4-6)17-13(18)11-9-1-2-10(21-9)12(11)14(19)20/h1-5,9-12H,(H,17,18)(H,19,20)/p-1/t9-,10+,11-,12+/m1/s1
InChIKeyLPMJXZCKUWKSPX-KXNHARMFSA-M
XLogP1.25
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389962
(1R,2R,3S,4S)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555574
(1R,2R,3S,4R)-3-[(3-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124721168
(1S,2R,3S,4R)-3-[(3-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51412176
(1S,2R,3R,4R)-3-[(4-sulfamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11903133
(1R,2R,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555080
(1S,2R,3S,4R)-3-[(3-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11890795
(1R,2R,3S,4S)-3-[(4-phenoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18390539
(1S,2R,3S,4R)-3-[(4-methyl-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11903017
(1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11881854
(1R,2R,3R,4S)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555003
(1R,2S,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25431583

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-[(3,5-dichlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2R,3S,4R)-3-[(3,5-dichlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11879385) is (1S,2R,3S,4R)-3-[(3,5-dichlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2R,3S,4R)-3-[(3,5-dichlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2R,3S,4R)-3-[(3,5-dichlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])[C@@H]1[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3S,4R)-3-[(3,5-dichlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is LPMJXZCKUWKSPX-KXNHARMFSA-M. The full InChI is InChI=1S/C14H11Cl2NO4/c15-6-3-7(16)5-8(4-6)17-13(18)11-9-1-2-10(21-9)12(11)14(19)20/h1-5,9-12H,(H,17,18)(H,19,20)/p-1/t9-,10+,11-,12+/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-[(3,5-dichlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2R,3S,4R)-3-[(3,5-dichlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 327.14 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-[(3,5-dichlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11879385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).