tert-butyl 3,3-difluoro-4-[2-[[2-methyl-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylate

C24H33F2N3O5 — CID 146320734

IUPACtert-butyl 3,3-difluoro-4-[2-[[2-methyl-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylate
SMILESCNC(=O)c1cc(C(=O)NCCC2CCN(C(=O)OC(C)(C)C)CC2(F)F)cc2c1OC(C)C2
InChIInChI=1S/C24H33F2N3O5/c1-14-10-15-11-16(12-18(19(15)33-14)21(31)27-5)20(30)28-8-6-17-7-9-29(13-24(17,25)26)22(32)34-23(2,3)4/h11-12,14,17H,6-10,13H2,1-5H3,(H,27,31)(H,28,30)
InChIKeyVPLAQWBWUHBUMM-UHFFFAOYSA-N
MW481.54 g/mol
LogP3.38
Rot. Bonds5

About tert-butyl 3,3-difluoro-4-[2-[[2-methyl-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 3,3-difluoro-4-[2-[[2-methyl-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 146320734) has the molecular formula C24H33F2N3O5 and a molecular weight of 481.54 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-[2-[[2-methyl-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-[2-[[2-methyl-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylate
PubChem CID146320734
Molecular FormulaC24H33F2N3O5
Molecular Weight481.54 g/mol
Exact Mass481.24
IUPAC Nametert-butyl 3,3-difluoro-4-[2-[[2-methyl-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylate
SMILESCNC(=O)c1cc(C(=O)NCCC2CCN(C(=O)OC(C)(C)C)CC2(F)F)cc2c1OC(C)C2
InChIInChI=1S/C24H33F2N3O5/c1-14-10-15-11-16(12-18(19(15)33-14)21(31)27-5)20(30)28-8-6-17-7-9-29(13-24(17,25)26)22(32)34-23(2,3)4/h11-12,14,17H,6-10,13H2,1-5H3,(H,27,31)(H,28,30)
InChIKeyVPLAQWBWUHBUMM-UHFFFAOYSA-N
XLogP3.38
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 86695049
tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 134542927
2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium
CID 139295928
tert-butyl (4R)-4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 97289962
tert-butyl 3,3-difluoro-4-[4-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-oxobutyl]piperidine-1-carboxylate
CID 160601754
tert-butyl 4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
CID 168885310
tert-butyl 4,4-difluoro-3-[2-[[2-(methylcarbamoyl)-6-[(1S)-1-phenylethyl]pyridine-4-carbonyl]amino]ethyl]piperidine-1-carboxylate
CID 138557146
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
tert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate
CID 147214057
tert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 134554642
tert-butyl 4-(7-acetamido-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl)piperidine-1-carboxylate
CID 138110686
tert-butyl 4-[(2R)-7-(ethylamino)-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
CID 145426540

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-[2-[[2-methyl-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-[2-[[2-methyl-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylate (CID 146320734) is tert-butyl 3,3-difluoro-4-[2-[[2-methyl-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-[2-[[2-methyl-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-[2-[[2-methyl-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylate is CNC(=O)c1cc(C(=O)NCCC2CCN(C(=O)OC(C)(C)C)CC2(F)F)cc2c1OC(C)C2.
What is the InChIKey of tert-butyl 3,3-difluoro-4-[2-[[2-methyl-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is VPLAQWBWUHBUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N3O5/c1-14-10-15-11-16(12-18(19(15)33-14)21(31)27-5)20(30)28-8-6-17-7-9-29(13-24(17,25)26)22(32)34-23(2,3)4/h11-12,14,17H,6-10,13H2,1-5H3,(H,27,31)(H,28,30).
What are the key properties of tert-butyl 3,3-difluoro-4-[2-[[2-methyl-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-[2-[[2-methyl-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 481.54 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-[2-[[2-methyl-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 146320734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).