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

C20H23NO5 — CID 71678336

IUPACmethyl (1R,4aS,7aS)-1-methoxy-7-[[(2-methylbenzoyl)amino]methyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](OC)[C@@H]2C(CNC(=O)c3ccccc3C)=CC[C@H]12
InChIInChI=1S/C20H23NO5/c1-12-6-4-5-7-14(12)18(22)21-10-13-8-9-15-16(19(23)24-2)11-26-20(25-3)17(13)15/h4-8,11,15,17,20H,9-10H2,1-3H3,(H,21,22)/t15-,17-,20-/m1/s1
InChIKeyMFPIIQQHUYZOAS-WRWLIDTKSA-N
MW357.41 g/mol
LogP2.35
Rot. Bonds5

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

methyl (1R,4aS,7aS)-1-methoxy-7-[[(2-methylbenzoyl)amino]methyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 71678336) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl (1R,4aS,7aS)-1-methoxy-7-[[(2-methylbenzoyl)amino]methyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,7aS)-1-methoxy-7-[[(2-methylbenzoyl)amino]methyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID71678336
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Namemethyl (1R,4aS,7aS)-1-methoxy-7-[[(2-methylbenzoyl)amino]methyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](OC)[C@@H]2C(CNC(=O)c3ccccc3C)=CC[C@H]12
InChIInChI=1S/C20H23NO5/c1-12-6-4-5-7-14(12)18(22)21-10-13-8-9-15-16(19(23)24-2)11-26-20(25-3)17(13)15/h4-8,11,15,17,20H,9-10H2,1-3H3,(H,21,22)/t15-,17-,20-/m1/s1
InChIKeyMFPIIQQHUYZOAS-WRWLIDTKSA-N
XLogP2.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.35
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)-1-methoxy-7-[[(2-methylbenzoyl)amino]methyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1R,4aS,7aS)-1-methoxy-7-[[(2-methylbenzoyl)amino]methyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 71678336) is methyl (1R,4aS,7aS)-1-methoxy-7-[[(2-methylbenzoyl)amino]methyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1R,4aS,7aS)-1-methoxy-7-[[(2-methylbenzoyl)amino]methyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1R,4aS,7aS)-1-methoxy-7-[[(2-methylbenzoyl)amino]methyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](OC)[C@@H]2C(CNC(=O)c3ccccc3C)=CC[C@H]12.
What is the InChIKey of methyl (1R,4aS,7aS)-1-methoxy-7-[[(2-methylbenzoyl)amino]methyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is MFPIIQQHUYZOAS-WRWLIDTKSA-N. The full InChI is InChI=1S/C20H23NO5/c1-12-6-4-5-7-14(12)18(22)21-10-13-8-9-15-16(19(23)24-2)11-26-20(25-3)17(13)15/h4-8,11,15,17,20H,9-10H2,1-3H3,(H,21,22)/t15-,17-,20-/m1/s1.
What are the key properties of methyl (1R,4aS,7aS)-1-methoxy-7-[[(2-methylbenzoyl)amino]methyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1R,4aS,7aS)-1-methoxy-7-[[(2-methylbenzoyl)amino]methyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.35, 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)-1-methoxy-7-[[(2-methylbenzoyl)amino]methyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 71678336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).