(8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

C25H26N2O6 — CID 169197807

IUPAC(8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCC1(C)c2ccccc2-c2cc(C(=O)NCC(=O)N3CC4(C[C@H]3C(=O)O)OCCO4)ccc21
InChIInChI=1S/C25H26N2O6/c1-24(2)18-6-4-3-5-16(18)17-11-15(7-8-19(17)24)22(29)26-13-21(28)27-14-25(32-9-10-33-25)12-20(27)23(30)31/h3-8,11,20H,9-10,12-14H2,1-2H3,(H,26,29)(H,30,31)/t20-/m0/s1
InChIKeyZEUSFUNGCQRUPQ-FQEVSTJZSA-N
MW450.49 g/mol
LogP2.15
Rot. Bonds4

About (8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 169197807) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is (8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID169197807
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name(8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCC1(C)c2ccccc2-c2cc(C(=O)NCC(=O)N3CC4(C[C@H]3C(=O)O)OCCO4)ccc21
InChIInChI=1S/C25H26N2O6/c1-24(2)18-6-4-3-5-16(18)17-11-15(7-8-19(17)24)22(29)26-13-21(28)27-14-25(32-9-10-33-25)12-20(27)23(30)31/h3-8,11,20H,9-10,12-14H2,1-2H3,(H,26,29)(H,30,31)/t20-/m0/s1
InChIKeyZEUSFUNGCQRUPQ-FQEVSTJZSA-N
XLogP2.15
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169198633
9,9-dimethyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]fluorene-3-carboxamide
CID 169197880
(8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170962998
(8S)-7-[2-[[4-(2-chloro-4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 170296331
methyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate
CID 170293366
(8S)-N-[(1R)-1-[4-(2-aminopyrimidin-5-yl)thiophen-2-yl]ethyl]-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 169198099
7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 175689140
methyl (8S)-7-[2-(acridine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 169198527
(8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[2,2,2-trifluoro-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 174107348
(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 170299427
(8S)-7-[2-(methoxycarbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 59610759
(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-[(8-methoxy-8-oxooctoxy)methyl]pyrrolidine-2-carboxylic acid
CID 169197504

Frequently Asked Questions

What is the IUPAC name of (8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 169197807) is (8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is CC1(C)c2ccccc2-c2cc(C(=O)NCC(=O)N3CC4(C[C@H]3C(=O)O)OCCO4)ccc21.
What is the InChIKey of (8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is ZEUSFUNGCQRUPQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-24(2)18-6-4-3-5-16(18)17-11-15(7-8-19(17)24)22(29)26-13-21(28)27-14-25(32-9-10-33-25)12-20(27)23(30)31/h3-8,11,20H,9-10,12-14H2,1-2H3,(H,26,29)(H,30,31)/t20-/m0/s1.
What are the key properties of (8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 450.49 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 169197807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).