tert-butyl 4-[[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]carbamoyl]piperidine-1-carboxylate

C23H32FN3O4S — CID 167470240

IUPACtert-butyl 4-[[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2cccc(CSN3CCC(=O)CC3)c2F)CC1
InChIInChI=1S/C23H32FN3O4S/c1-23(2,3)31-22(30)26-11-7-16(8-12-26)21(29)25-19-6-4-5-17(20(19)24)15-32-27-13-9-18(28)10-14-27/h4-6,16H,7-15H2,1-3H3,(H,25,29)
InChIKeyMYZSDCNLEIHAIA-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl 4-[[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 167470240) has the molecular formula C23H32FN3O4S and a molecular weight of 465.59 g/mol. Its IUPAC name is tert-butyl 4-[[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID167470240
Molecular FormulaC23H32FN3O4S
Molecular Weight465.59 g/mol
Exact Mass465.21
IUPAC Nametert-butyl 4-[[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2cccc(CSN3CCC(=O)CC3)c2F)CC1
InChIInChI=1S/C23H32FN3O4S/c1-23(2,3)31-22(30)26-11-7-16(8-12-26)21(29)25-19-6-4-5-17(20(19)24)15-32-27-13-9-18(28)10-14-27/h4-6,16H,7-15H2,1-3H3,(H,25,29)
InChIKeyMYZSDCNLEIHAIA-UHFFFAOYSA-N
XLogP4.22
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]acetyl]-N-[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]piperidine-4-carboxamide
CID 167471547
tert-butyl 4-[[2-(2,3-dihydroindol-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55820004
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl 4-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 17421893
tert-butyl 4-[(2-ethoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110428314
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
tert-butyl 4-[(3-chloro-2-morpholin-4-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 24614259
tert-butyl 4-[[2-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate
CID 15952943
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069
tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
CID 164719670
tert-butyl 4-[[2-[4-(1,1-difluoroethyl)phenoxy]phenyl]carbamoyl]piperidine-1-carboxylate
CID 143387902
tert-butyl 4-[[2-[4-(trifluoromethoxy)phenoxy]phenyl]carbamoyl]piperidine-1-carboxylate
CID 15952444

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]carbamoyl]piperidine-1-carboxylate (CID 167470240) is tert-butyl 4-[[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cccc(CSN3CCC(=O)CC3)c2F)CC1.
What is the InChIKey of tert-butyl 4-[[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is MYZSDCNLEIHAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O4S/c1-23(2,3)31-22(30)26-11-7-16(8-12-26)21(29)25-19-6-4-5-17(20(19)24)15-32-27-13-9-18(28)10-14-27/h4-6,16H,7-15H2,1-3H3,(H,25,29).
What are the key properties of tert-butyl 4-[[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 465.59 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 167470240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).