tert-butyl (4S)-3,3-difluoro-4-[[2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate

C24H32F2N2O5 — CID 170347393

IUPACtert-butyl (4S)-3,3-difluoro-4-[[2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1oc2ccc(OCC(C)C)cc2c1C(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C24H32F2N2O5/c1-14(2)12-31-16-7-8-18-17(11-16)20(15(3)32-18)21(29)27-19-9-10-28(13-24(19,25)26)22(30)33-23(4,5)6/h7-8,11,14,19H,9-10,12-13H2,1-6H3,(H,27,29)/t19-/m0/s1
InChIKeyPTVCJQVKFCTLBV-IBGZPJMESA-N
MW466.53 g/mol
LogP5.15
Rot. Bonds5

About tert-butyl (4S)-3,3-difluoro-4-[[2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl (4S)-3,3-difluoro-4-[[2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 170347393) has the molecular formula C24H32F2N2O5 and a molecular weight of 466.53 g/mol. Its IUPAC name is tert-butyl (4S)-3,3-difluoro-4-[[2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3,3-difluoro-4-[[2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID170347393
Molecular FormulaC24H32F2N2O5
Molecular Weight466.53 g/mol
Exact Mass466.23
IUPAC Nametert-butyl (4S)-3,3-difluoro-4-[[2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1oc2ccc(OCC(C)C)cc2c1C(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C24H32F2N2O5/c1-14(2)12-31-16-7-8-18-17(11-16)20(15(3)32-18)21(29)27-19-9-10-28(13-24(19,25)26)22(30)33-23(4,5)6/h7-8,11,14,19H,9-10,12-13H2,1-6H3,(H,27,29)/t19-/m0/s1
InChIKeyPTVCJQVKFCTLBV-IBGZPJMESA-N
XLogP5.15
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4S)-3,3-difluoro-4-[[2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[2,7-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate
CID 163380658
tert-butyl 3,3-difluoro-4-[[6-fluoro-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate
CID 163380339
tert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate
CID 175486639
tert-butyl 3-[[2-methyl-5-[(6-methyl-2-pyridinyl)methoxy]-1-benzofuran-3-carbonyl]amino]pyrrolidine-1-carboxylate
CID 175480591
tert-butyl 4-[[7-cyano-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate
CID 163380669
tert-butyl 2-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate
CID 163379523
tert-butyl (5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 163379519
ethyl 2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carboxylate
CID 170347431
1-O-tert-butyl 3-O-methyl 3-[[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]pyrrolidine-1,3-dicarboxylate
CID 163379949
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
tert-butyl (4R)-3,3-difluoro-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
CID 122445238
tert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate
CID 145134217

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3,3-difluoro-4-[[2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3,3-difluoro-4-[[2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate (CID 170347393) is tert-butyl (4S)-3,3-difluoro-4-[[2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3,3-difluoro-4-[[2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3,3-difluoro-4-[[2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate is Cc1oc2ccc(OCC(C)C)cc2c1C(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)CC1(F)F.
What is the InChIKey of tert-butyl (4S)-3,3-difluoro-4-[[2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is PTVCJQVKFCTLBV-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32F2N2O5/c1-14(2)12-31-16-7-8-18-17(11-16)20(15(3)32-18)21(29)27-19-9-10-28(13-24(19,25)26)22(30)33-23(4,5)6/h7-8,11,14,19H,9-10,12-13H2,1-6H3,(H,27,29)/t19-/m0/s1.
What are the key properties of tert-butyl (4S)-3,3-difluoro-4-[[2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl (4S)-3,3-difluoro-4-[[2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 466.53 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3,3-difluoro-4-[[2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 170347393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).