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

C24H22F2N2O6 — CID 169198461

IUPACmethyl (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1C(=O)CNC(=O)c1ccc3c(c1)-c1ccccc1C3(F)F)OCCO2
InChIInChI=1S/C24H22F2N2O6/c1-32-22(31)19-11-23(33-8-9-34-23)13-28(19)20(29)12-27-21(30)14-6-7-18-16(10-14)15-4-2-3-5-17(15)24(18,25)26/h2-7,10,19H,8-9,11-13H2,1H3,(H,27,30)/t19-/m0/s1
InChIKeyURTMFUYJGMUEKQ-IBGZPJMESA-N
MW472.44 g/mol
LogP2.05
Rot. Bonds4

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

methyl (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (PubChem CID 169198461) has the molecular formula C24H22F2N2O6 and a molecular weight of 472.44 g/mol. Its IUPAC name is methyl (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
PubChem CID169198461
Molecular FormulaC24H22F2N2O6
Molecular Weight472.44 g/mol
Exact Mass472.14
IUPAC Namemethyl (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1C(=O)CNC(=O)c1ccc3c(c1)-c1ccccc1C3(F)F)OCCO2
InChIInChI=1S/C24H22F2N2O6/c1-32-22(31)19-11-23(33-8-9-34-23)13-28(19)20(29)12-27-21(30)14-6-7-18-16(10-14)15-4-2-3-5-17(15)24(18,25)26/h2-7,10,19H,8-9,11-13H2,1H3,(H,27,30)/t19-/m0/s1
InChIKeyURTMFUYJGMUEKQ-IBGZPJMESA-N
XLogP2.05
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 52.05
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-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of methyl (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (CID 169198461) is methyl (8S)-7-[2-[(9,9-difluorofluorene-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-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for methyl (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is COC(=O)[C@@H]1CC2(CN1C(=O)CNC(=O)c1ccc3c(c1)-c1ccccc1C3(F)F)OCCO2.
What is the InChIKey of methyl (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The InChIKey is URTMFUYJGMUEKQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22F2N2O6/c1-32-22(31)19-11-23(33-8-9-34-23)13-28(19)20(29)12-27-21(30)14-6-7-18-16(10-14)15-4-2-3-5-17(15)24(18,25)26/h2-7,10,19H,8-9,11-13H2,1H3,(H,27,30)/t19-/m0/s1.
What are the key properties of methyl (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
methyl (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate has a molecular weight of 472.44 g/mol, XLogP of 2.05, 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-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 169198461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).