methyl (1R,4aS,7aS)-7-[[(3-fluorobenzoyl)amino]methyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C25H24FNO5 — CID 71679840

IUPACmethyl (1R,4aS,7aS)-7-[[(3-fluorobenzoyl)amino]methyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](OCc2ccccc2)[C@@H]2C(CNC(=O)c3cccc(F)c3)=CC[C@H]12
InChIInChI=1S/C25H24FNO5/c1-30-24(29)21-15-32-25(31-14-16-6-3-2-4-7-16)22-18(10-11-20(21)22)13-27-23(28)17-8-5-9-19(26)12-17/h2-10,12,15,20,22,25H,11,13-14H2,1H3,(H,27,28)/t20-,22-,25-/m1/s1
InChIKeyZHNJLNDZMVMTFL-QFZWGZQFSA-N
MW437.47 g/mol
LogP3.75
Rot. Bonds7

About methyl (1R,4aS,7aS)-7-[[(3-fluorobenzoyl)amino]methyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (1R,4aS,7aS)-7-[[(3-fluorobenzoyl)amino]methyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 71679840) has the molecular formula C25H24FNO5 and a molecular weight of 437.47 g/mol. Its IUPAC name is methyl (1R,4aS,7aS)-7-[[(3-fluorobenzoyl)amino]methyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,7aS)-7-[[(3-fluorobenzoyl)amino]methyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID71679840
Molecular FormulaC25H24FNO5
Molecular Weight437.47 g/mol
Exact Mass437.16
IUPAC Namemethyl (1R,4aS,7aS)-7-[[(3-fluorobenzoyl)amino]methyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](OCc2ccccc2)[C@@H]2C(CNC(=O)c3cccc(F)c3)=CC[C@H]12
InChIInChI=1S/C25H24FNO5/c1-30-24(29)21-15-32-25(31-14-16-6-3-2-4-7-16)22-18(10-11-20(21)22)13-27-23(28)17-8-5-9-19(26)12-17/h2-10,12,15,20,22,25H,11,13-14H2,1H3,(H,27,28)/t20-,22-,25-/m1/s1
InChIKeyZHNJLNDZMVMTFL-QFZWGZQFSA-N
XLogP3.75
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,4aS,7aS)-7-[(2,3-dichlorobenzoyl)oxymethyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 71679183
3-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide
CID 55381483
methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-propan-2-yloxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 46177359
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CID 54535510
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
methyl 7-methyl-1-(2-methylpropylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 20652359
3-fluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride
CID 20787057
methyl 3-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoyl]benzoate
CID 55766169
methyl 3-fluorobenzoate
CID 521184
methyl 7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 14179128
N-[(4-fluorophenyl)methyl]-3-(methoxymethyl)benzamide
CID 7603190
methyl (1S,4aR,7aS)-7-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 162997262

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,7aS)-7-[[(3-fluorobenzoyl)amino]methyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1R,4aS,7aS)-7-[[(3-fluorobenzoyl)amino]methyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 71679840) is methyl (1R,4aS,7aS)-7-[[(3-fluorobenzoyl)amino]methyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1R,4aS,7aS)-7-[[(3-fluorobenzoyl)amino]methyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1R,4aS,7aS)-7-[[(3-fluorobenzoyl)amino]methyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](OCc2ccccc2)[C@@H]2C(CNC(=O)c3cccc(F)c3)=CC[C@H]12.
What is the InChIKey of methyl (1R,4aS,7aS)-7-[[(3-fluorobenzoyl)amino]methyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is ZHNJLNDZMVMTFL-QFZWGZQFSA-N. The full InChI is InChI=1S/C25H24FNO5/c1-30-24(29)21-15-32-25(31-14-16-6-3-2-4-7-16)22-18(10-11-20(21)22)13-27-23(28)17-8-5-9-19(26)12-17/h2-10,12,15,20,22,25H,11,13-14H2,1H3,(H,27,28)/t20-,22-,25-/m1/s1.
What are the key properties of methyl (1R,4aS,7aS)-7-[[(3-fluorobenzoyl)amino]methyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1R,4aS,7aS)-7-[[(3-fluorobenzoyl)amino]methyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 437.47 g/mol, XLogP of 3.75, 7 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-[[(3-fluorobenzoyl)amino]methyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 71679840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).