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

C32H39F2NO5 — CID 160601754

IUPACtert-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
SMILESCCC(=O)c1cc(C(=O)CCCC2CCN(C(=O)OC(C)(C)C)CC2(F)F)cc2c1O[C@H](C)[C@H]2c1ccccc1
InChIInChI=1S/C32H39F2NO5/c1-6-26(36)24-17-22(18-25-28(20(2)39-29(24)25)21-11-8-7-9-12-21)27(37)14-10-13-23-15-16-35(19-32(23,33)34)30(38)40-31(3,4)5/h7-9,11-12,17-18,20,23,28H,6,10,13-16,19H2,1-5H3/t20-,23?,28+/m1/s1
InChIKeyREJBZIRWFPGMDB-WRAHEZCKSA-N
MW555.66 g/mol
LogP7.44
Rot. Bonds8

About 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

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 (PubChem CID 160601754) has the molecular formula C32H39F2NO5 and a molecular weight of 555.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID160601754
Molecular FormulaC32H39F2NO5
Molecular Weight555.66 g/mol
Exact Mass555.28
IUPAC Nametert-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
SMILESCCC(=O)c1cc(C(=O)CCCC2CCN(C(=O)OC(C)(C)C)CC2(F)F)cc2c1O[C@H](C)[C@H]2c1ccccc1
InChIInChI=1S/C32H39F2NO5/c1-6-26(36)24-17-22(18-25-28(20(2)39-29(24)25)21-11-8-7-9-12-21)27(37)14-10-13-23-15-16-35(19-32(23,33)34)30(38)40-31(3,4)5/h7-9,11-12,17-18,20,23,28H,6,10,13-16,19H2,1-5H3/t20-,23?,28+/m1/s1
InChIKeyREJBZIRWFPGMDB-WRAHEZCKSA-N
XLogP7.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

tert-butyl 3,3-difluoro-4-[5-oxo-5-[2-[(1S)-1-phenylethyl]-6-propanoyl-4-pyridinyl]pentyl]piperidine-1-carboxylate
CID 157377565
tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 86695049
tert-butyl (1S,5R)-6-[2-oxo-2-[(3S)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 160984721
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
2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium
CID 139295928
tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 134542927
tert-butyl (4R)-4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 97289962
(3R)-3-fluoro-3-[2-[[(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylic acid
CID 175208739
tert-butyl 2-[4-(1-benzyl-6-oxo-5-propanoyl-3-pyridinyl)-4-oxobutyl]morpholine-4-carboxylate
CID 146967144
(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid
CID 67333470
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)c1cc(C(=O)CCCC2CCN(C(=O)OC(C)(C)C)CC2(F)F)cc2c1O[C@H](C)[C@H]2c1ccccc1.
What is the InChIKey of 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?
The InChIKey is REJBZIRWFPGMDB-WRAHEZCKSA-N. The full InChI is InChI=1S/C32H39F2NO5/c1-6-26(36)24-17-22(18-25-28(20(2)39-29(24)25)21-11-8-7-9-12-21)27(37)14-10-13-23-15-16-35(19-32(23,33)34)30(38)40-31(3,4)5/h7-9,11-12,17-18,20,23,28H,6,10,13-16,19H2,1-5H3/t20-,23?,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 555.66 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160601754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).