methyl (1R,4aS,7aS)-7-[[(2,6-dichlorobenzoyl)amino]methyl]-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C19H19Cl2NO5 — CID 71678165

IUPACmethyl (1R,4aS,7aS)-7-[[(2,6-dichlorobenzoyl)amino]methyl]-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](OC)[C@@H]2C(CNC(=O)c3c(Cl)cccc3Cl)=CC[C@H]12
InChIInChI=1S/C19H19Cl2NO5/c1-25-18(24)12-9-27-19(26-2)15-10(6-7-11(12)15)8-22-17(23)16-13(20)4-3-5-14(16)21/h3-6,9,11,15,19H,7-8H2,1-2H3,(H,22,23)/t11-,15-,19-/m1/s1
InChIKeyIQBVPGKHAONSLY-PRIMNGNOSA-N
MW412.27 g/mol
LogP3.35
Rot. Bonds5

About methyl (1R,4aS,7aS)-7-[[(2,6-dichlorobenzoyl)amino]methyl]-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (1R,4aS,7aS)-7-[[(2,6-dichlorobenzoyl)amino]methyl]-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 71678165) has the molecular formula C19H19Cl2NO5 and a molecular weight of 412.27 g/mol. Its IUPAC name is methyl (1R,4aS,7aS)-7-[[(2,6-dichlorobenzoyl)amino]methyl]-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,7aS)-7-[[(2,6-dichlorobenzoyl)amino]methyl]-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID71678165
Molecular FormulaC19H19Cl2NO5
Molecular Weight412.27 g/mol
Exact Mass411.06
IUPAC Namemethyl (1R,4aS,7aS)-7-[[(2,6-dichlorobenzoyl)amino]methyl]-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](OC)[C@@H]2C(CNC(=O)c3c(Cl)cccc3Cl)=CC[C@H]12
InChIInChI=1S/C19H19Cl2NO5/c1-25-18(24)12-9-27-19(26-2)15-10(6-7-11(12)15)8-22-17(23)16-13(20)4-3-5-14(16)21/h3-6,9,11,15,19H,7-8H2,1-2H3,(H,22,23)/t11-,15-,19-/m1/s1
InChIKeyIQBVPGKHAONSLY-PRIMNGNOSA-N
XLogP3.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,7aS)-7-[[(2,6-dichlorobenzoyl)amino]methyl]-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1R,4aS,7aS)-7-[[(2,6-dichlorobenzoyl)amino]methyl]-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 71678165) is methyl (1R,4aS,7aS)-7-[[(2,6-dichlorobenzoyl)amino]methyl]-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1R,4aS,7aS)-7-[[(2,6-dichlorobenzoyl)amino]methyl]-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1R,4aS,7aS)-7-[[(2,6-dichlorobenzoyl)amino]methyl]-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](OC)[C@@H]2C(CNC(=O)c3c(Cl)cccc3Cl)=CC[C@H]12.
What is the InChIKey of methyl (1R,4aS,7aS)-7-[[(2,6-dichlorobenzoyl)amino]methyl]-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is IQBVPGKHAONSLY-PRIMNGNOSA-N. The full InChI is InChI=1S/C19H19Cl2NO5/c1-25-18(24)12-9-27-19(26-2)15-10(6-7-11(12)15)8-22-17(23)16-13(20)4-3-5-14(16)21/h3-6,9,11,15,19H,7-8H2,1-2H3,(H,22,23)/t11-,15-,19-/m1/s1.
What are the key properties of methyl (1R,4aS,7aS)-7-[[(2,6-dichlorobenzoyl)amino]methyl]-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1R,4aS,7aS)-7-[[(2,6-dichlorobenzoyl)amino]methyl]-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 412.27 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,7aS)-7-[[(2,6-dichlorobenzoyl)amino]methyl]-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 71678165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).