methyl (8S)-7-[2-[(9,9-difluoro-1-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate

C25H24F2N2O6 — CID 169197540

IUPACmethyl (8S)-7-[2-[(9,9-difluoro-1-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1C(=O)CNC(=O)c1cc(C)c3c(c1)-c1ccccc1C3(F)F)OCCO2
InChIInChI=1S/C25H24F2N2O6/c1-14-9-15(10-17-16-5-3-4-6-18(16)25(26,27)21(14)17)22(31)28-12-20(30)29-13-24(34-7-8-35-24)11-19(29)23(32)33-2/h3-6,9-10,19H,7-8,11-13H2,1-2H3,(H,28,31)/t19-/m0/s1
InChIKeyZPQVGRMFERGDLT-IBGZPJMESA-N
MW486.47 g/mol
LogP2.36
Rot. Bonds4

About methyl (8S)-7-[2-[(9,9-difluoro-1-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate

methyl (8S)-7-[2-[(9,9-difluoro-1-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (PubChem CID 169197540) has the molecular formula C25H24F2N2O6 and a molecular weight of 486.47 g/mol. Its IUPAC name is methyl (8S)-7-[2-[(9,9-difluoro-1-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-7-[2-[(9,9-difluoro-1-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
PubChem CID169197540
Molecular FormulaC25H24F2N2O6
Molecular Weight486.47 g/mol
Exact Mass486.16
IUPAC Namemethyl (8S)-7-[2-[(9,9-difluoro-1-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1C(=O)CNC(=O)c1cc(C)c3c(c1)-c1ccccc1C3(F)F)OCCO2
InChIInChI=1S/C25H24F2N2O6/c1-14-9-15(10-17-16-5-3-4-6-18(16)25(26,27)21(14)17)22(31)28-12-20(30)29-13-24(34-7-8-35-24)11-19(29)23(32)33-2/h3-6,9-10,19H,7-8,11-13H2,1-2H3,(H,28,31)/t19-/m0/s1
InChIKeyZPQVGRMFERGDLT-IBGZPJMESA-N
XLogP2.36
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (8S)-7-[2-[(9,9-difluoro-1-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of methyl (8S)-7-[2-[(9,9-difluoro-1-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (CID 169197540) is methyl (8S)-7-[2-[(9,9-difluoro-1-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for methyl (8S)-7-[2-[(9,9-difluoro-1-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for methyl (8S)-7-[2-[(9,9-difluoro-1-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is COC(=O)[C@@H]1CC2(CN1C(=O)CNC(=O)c1cc(C)c3c(c1)-c1ccccc1C3(F)F)OCCO2.
What is the InChIKey of methyl (8S)-7-[2-[(9,9-difluoro-1-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The InChIKey is ZPQVGRMFERGDLT-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24F2N2O6/c1-14-9-15(10-17-16-5-3-4-6-18(16)25(26,27)21(14)17)22(31)28-12-20(30)29-13-24(34-7-8-35-24)11-19(29)23(32)33-2/h3-6,9-10,19H,7-8,11-13H2,1-2H3,(H,28,31)/t19-/m0/s1.
What are the key properties of methyl (8S)-7-[2-[(9,9-difluoro-1-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
methyl (8S)-7-[2-[(9,9-difluoro-1-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate has a molecular weight of 486.47 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-7-[2-[(9,9-difluoro-1-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 169197540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).