3-ethyl-2-[4-[(2R,4R)-4-fluoro-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid

C21H34FN3O4 — CID 135383297

IUPAC3-ethyl-2-[4-[(2R,4R)-4-fluoro-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
SMILESCCC1C(N2CCC(N3C[C@H](F)C[C@@H]3C(=O)OC)CC2)CC12CCN(C(=O)O)C2
InChIInChI=1S/C21H34FN3O4/c1-3-16-18(11-21(16)6-9-24(13-21)20(27)28)23-7-4-15(5-8-23)25-12-14(22)10-17(25)19(26)29-2/h14-18H,3-13H2,1-2H3,(H,27,28)/t14-,16?,17-,18?,21?/m1/s1
InChIKeyINECGYCBBFKQOF-ONLPKQKJSA-N
MW411.52 g/mol
LogP2.20
Rot. Bonds4

About 3-ethyl-2-[4-[(2R,4R)-4-fluoro-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid

3-ethyl-2-[4-[(2R,4R)-4-fluoro-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid (PubChem CID 135383297) has the molecular formula C21H34FN3O4 and a molecular weight of 411.52 g/mol. Its IUPAC name is 3-ethyl-2-[4-[(2R,4R)-4-fluoro-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-2-[4-[(2R,4R)-4-fluoro-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
PubChem CID135383297
Molecular FormulaC21H34FN3O4
Molecular Weight411.52 g/mol
Exact Mass411.25
IUPAC Name3-ethyl-2-[4-[(2R,4R)-4-fluoro-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
SMILESCCC1C(N2CCC(N3C[C@H](F)C[C@@H]3C(=O)OC)CC2)CC12CCN(C(=O)O)C2
InChIInChI=1S/C21H34FN3O4/c1-3-16-18(11-21(16)6-9-24(13-21)20(27)28)23-7-4-15(5-8-23)25-12-14(22)10-17(25)19(26)29-2/h14-18H,3-13H2,1-2H3,(H,27,28)/t14-,16?,17-,18?,21?/m1/s1
InChIKeyINECGYCBBFKQOF-ONLPKQKJSA-N
XLogP2.20
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-2-[4-[(2R,4R)-4-fluoro-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid with MolForge

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Related Compounds

2-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid
CID 155034219
3-ethyl-2-[4-[methoxycarbonyl(oxetan-3-yl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
CID 155408224
3-ethyl-2-[4-[methoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
CID 155407873
3-ethyl-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
CID 135145037
3-ethyl-2-[4-[(2S)-2-methyl-4-oxoazetidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
CID 155034220
2-[4-[acetyl(2,2-difluoroethyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid
CID 155407789
2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid
CID 155407818
3-ethyl-2-[4-(2-methylpropylcarbamoyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
CID 141395780
3-ethyl-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
CID 135144771
2-[4-[(2R)-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
CID 135144938
(2S)-4,4-difluoro-N-methyl-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide;(2R)-4,4-difluoro-N-methyl-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxylic acid;[(2R,4S)-4-fluoro-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]methanol;[(2R,4R)-4-fluoro-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]methanol;methyl 4,4-difluoro-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxylate;methyl (2R,4S)-4-fluoro-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxylate
CID 158105625
ethyl 2-[4-[(2R)-2-methoxycarbonylpiperidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303205

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[4-[(2R,4R)-4-fluoro-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?
The IUPAC name of 3-ethyl-2-[4-[(2R,4R)-4-fluoro-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid (CID 135383297) is 3-ethyl-2-[4-[(2R,4R)-4-fluoro-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid.
What is the SMILES notation for 3-ethyl-2-[4-[(2R,4R)-4-fluoro-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?
The canonical SMILES for 3-ethyl-2-[4-[(2R,4R)-4-fluoro-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid is CCC1C(N2CCC(N3C[C@H](F)C[C@@H]3C(=O)OC)CC2)CC12CCN(C(=O)O)C2.
What is the InChIKey of 3-ethyl-2-[4-[(2R,4R)-4-fluoro-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?
The InChIKey is INECGYCBBFKQOF-ONLPKQKJSA-N. The full InChI is InChI=1S/C21H34FN3O4/c1-3-16-18(11-21(16)6-9-24(13-21)20(27)28)23-7-4-15(5-8-23)25-12-14(22)10-17(25)19(26)29-2/h14-18H,3-13H2,1-2H3,(H,27,28)/t14-,16?,17-,18?,21?/m1/s1.
What are the key properties of 3-ethyl-2-[4-[(2R,4R)-4-fluoro-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?
3-ethyl-2-[4-[(2R,4R)-4-fluoro-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid has a molecular weight of 411.52 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[4-[(2R,4R)-4-fluoro-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid is sourced from PubChem (CID 135383297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).