1,3-dichloropropan-2-yl (1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H21Cl2NO3 — CID 18556814

IUPAC1,3-dichloropropan-2-yl (1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1ccc(NC(=O)[C@H]2[C@@H](C(=O)OC(CCl)CCl)[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C19H21Cl2NO3/c1-11-2-6-14(7-3-11)22-18(23)16-12-4-5-13(8-12)17(16)19(24)25-15(9-20)10-21/h2-7,12-13,15-17H,8-10H2,1H3,(H,22,23)/t12-,13-,16+,17-/m0/s1
InChIKeyCKRBMAIGKLWNGT-CLROSIBMSA-N
MW382.29 g/mol
LogP3.76
Rot. Bonds6

About 1,3-dichloropropan-2-yl (1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

1,3-dichloropropan-2-yl (1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18556814) has the molecular formula C19H21Cl2NO3 and a molecular weight of 382.29 g/mol. Its IUPAC name is 1,3-dichloropropan-2-yl (1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name1,3-dichloropropan-2-yl (1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18556814
Molecular FormulaC19H21Cl2NO3
Molecular Weight382.29 g/mol
Exact Mass381.09
IUPAC Name1,3-dichloropropan-2-yl (1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1ccc(NC(=O)[C@H]2[C@@H](C(=O)OC(CCl)CCl)[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C19H21Cl2NO3/c1-11-2-6-14(7-3-11)22-18(23)16-12-4-5-13(8-12)17(16)19(24)25-15(9-20)10-21/h2-7,12-13,15-17H,8-10H2,1H3,(H,22,23)/t12-,13-,16+,17-/m0/s1
InChIKeyCKRBMAIGKLWNGT-CLROSIBMSA-N
XLogP3.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dichloropropan-2-yl (1R,2R,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 129449271
(1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18390342
1,3-dichloropropan-2-yl (1R,2S,3S,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 98368936
(1R,2R,3S,4R)-3-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126387302
(1S,2S,3S,4R)-2-N,3-N-bis(4-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 1100687
(1R,2S,3R,4R)-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98283674
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
(1R,2R,3R,4R)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124896957
2-N,3-N-bis(3-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 3104582
(1R,2S,3S,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292039
(1R,2S,3S,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6779364
(1R,2S,3R,4R)-3-[[4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260530

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloropropan-2-yl (1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 1,3-dichloropropan-2-yl (1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18556814) is 1,3-dichloropropan-2-yl (1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 1,3-dichloropropan-2-yl (1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 1,3-dichloropropan-2-yl (1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is Cc1ccc(NC(=O)[C@H]2[C@@H](C(=O)OC(CCl)CCl)[C@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of 1,3-dichloropropan-2-yl (1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CKRBMAIGKLWNGT-CLROSIBMSA-N. The full InChI is InChI=1S/C19H21Cl2NO3/c1-11-2-6-14(7-3-11)22-18(23)16-12-4-5-13(8-12)17(16)19(24)25-15(9-20)10-21/h2-7,12-13,15-17H,8-10H2,1H3,(H,22,23)/t12-,13-,16+,17-/m0/s1.
What are the key properties of 1,3-dichloropropan-2-yl (1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
1,3-dichloropropan-2-yl (1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 382.29 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloropropan-2-yl (1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18556814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).