tert-butyl N-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate

C21H30FN3O6S — CID 55973425

IUPACtert-butyl N-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)CC1
InChIInChI=1S/C21H30FN3O6S/c1-21(2,3)31-20(27)23-15-6-8-24(9-7-15)19(26)17-14-16(4-5-18(17)22)32(28,29)25-10-12-30-13-11-25/h4-5,14-15H,6-13H2,1-3H3,(H,23,27)
InChIKeyJPWHICAVJDGOOP-UHFFFAOYSA-N
MW471.55 g/mol
LogP1.98
Rot. Bonds4

About tert-butyl N-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate (PubChem CID 55973425) has the molecular formula C21H30FN3O6S and a molecular weight of 471.55 g/mol. Its IUPAC name is tert-butyl N-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate
PubChem CID55973425
Molecular FormulaC21H30FN3O6S
Molecular Weight471.55 g/mol
Exact Mass471.18
IUPAC Nametert-butyl N-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)CC1
InChIInChI=1S/C21H30FN3O6S/c1-21(2,3)31-20(27)23-15-6-8-24(9-7-15)19(26)17-14-16(4-5-18(17)22)32(28,29)25-10-12-30-13-11-25/h4-5,14-15H,6-13H2,1-3H3,(H,23,27)
InChIKeyJPWHICAVJDGOOP-UHFFFAOYSA-N
XLogP1.98
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-(3-morpholin-4-ylsulfonylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 45106440
2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid
CID 71060123
tert-butyl N-[1-(3-morpholin-4-ylsulfonylthiophene-2-carbonyl)piperidin-4-yl]carbamate
CID 55736034
cyclopropyl-[4-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 32651804
(2,5-difluorophenyl)-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]methanone
CID 55964769
(2-fluoro-5-morpholin-4-ylsulfonylphenyl)-(3-methylmorpholin-4-yl)methanone
CID 55612788
tert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate
CID 55868607
tert-butyl N-[1-(4-hydroxyphenyl)sulfonylpiperidin-4-yl]carbamate
CID 167214287
tert-butyl N-[1-[3-bromo-4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 177048691
tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)piperidin-4-yl]carbamate
CID 171905751
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl N-[1-[4-(methylamino)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 71060136

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate (CID 55973425) is tert-butyl N-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)CC1.
What is the InChIKey of tert-butyl N-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate?
The InChIKey is JPWHICAVJDGOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O6S/c1-21(2,3)31-20(27)23-15-6-8-24(9-7-15)19(26)17-14-16(4-5-18(17)22)32(28,29)25-10-12-30-13-11-25/h4-5,14-15H,6-13H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl N-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate has a molecular weight of 471.55 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 55973425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).