tert-butyl N-[(3S)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate

C23H26F2N2O3 — CID 58431803

IUPACtert-butyl N-[(3S)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC(=O)N(Cc2ccccc2)C1c1cc(F)ccc1F
InChIInChI=1S/C23H26F2N2O3/c1-23(2,3)30-22(29)26-19-11-12-20(28)27(14-15-7-5-4-6-8-15)21(19)17-13-16(24)9-10-18(17)25/h4-10,13,19,21H,11-12,14H2,1-3H3,(H,26,29)/t19-,21?/m0/s1
InChIKeyIEXNTCUXHDJZJZ-ZQRQZVKFSA-N
MW416.47 g/mol
LogP4.72
Rot. Bonds4

About tert-butyl N-[(3S)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate (PubChem CID 58431803) has the molecular formula C23H26F2N2O3 and a molecular weight of 416.47 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate
PubChem CID58431803
Molecular FormulaC23H26F2N2O3
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Nametert-butyl N-[(3S)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC(=O)N(Cc2ccccc2)C1c1cc(F)ccc1F
InChIInChI=1S/C23H26F2N2O3/c1-23(2,3)30-22(29)26-19-11-12-20(28)27(14-15-7-5-4-6-8-15)21(19)17-13-16(24)9-10-18(17)25/h4-10,13,19,21H,11-12,14H2,1-3H3,(H,26,29)/t19-,21?/m0/s1
InChIKeyIEXNTCUXHDJZJZ-ZQRQZVKFSA-N
XLogP4.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2R)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate
CID 70276657
tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate
CID 70277684
tert-butyl N-[(2R,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-oxopiperidin-3-yl]carbamate
CID 123321976
tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
CID 154162706
tert-butyl N-[(2R,5S)-2-(2,5-difluorophenyl)-5-iodo-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate
CID 143767052
tert-butyl N-[1-benzyl-4-[2-fluoro-5-(fluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 66691667
tert-butyl N-[(2R,3S,6R)-1-benzyl-2,6-dimethylpiperidin-3-yl]carbamate
CID 99723977
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate
CID 139740906
tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 58312613
tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 125181078
tert-butyl N-[(2S,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate
CID 140670892

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate (CID 58431803) is tert-butyl N-[(3S)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCC(=O)N(Cc2ccccc2)C1c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[(3S)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate?
The InChIKey is IEXNTCUXHDJZJZ-ZQRQZVKFSA-N. The full InChI is InChI=1S/C23H26F2N2O3/c1-23(2,3)30-22(29)26-19-11-12-20(28)27(14-15-7-5-4-6-8-15)21(19)17-13-16(24)9-10-18(17)25/h4-10,13,19,21H,11-12,14H2,1-3H3,(H,26,29)/t19-,21?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate has a molecular weight of 416.47 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate is sourced from PubChem (CID 58431803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).