tert-butyl N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C22H33FN2O4 — CID 90715922

IUPACtert-butyl N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
SMILESCC(C)[C@@H](C(=O)N1CCC(Oc2ccc(F)cc2)CC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33FN2O4/c1-15(2)19(24(6)21(27)29-22(3,4)5)20(26)25-13-11-18(12-14-25)28-17-9-7-16(23)8-10-17/h7-10,15,18-19H,11-14H2,1-6H3/t19-/m0/s1
InChIKeyANMLEMRFONBNDQ-IBGZPJMESA-N
MW408.51 g/mol
LogP4.09
Rot. Bonds5

About tert-butyl N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 90715922) has the molecular formula C22H33FN2O4 and a molecular weight of 408.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
PubChem CID90715922
Molecular FormulaC22H33FN2O4
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC Nametert-butyl N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
SMILESCC(C)[C@@H](C(=O)N1CCC(Oc2ccc(F)cc2)CC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33FN2O4/c1-15(2)19(24(6)21(27)29-22(3,4)5)20(26)25-13-11-18(12-14-25)28-17-9-7-16(23)8-10-17/h7-10,15,18-19H,11-14H2,1-6H3/t19-/m0/s1
InChIKeyANMLEMRFONBNDQ-IBGZPJMESA-N
XLogP4.09
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

(2R)-2-amino-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 67530037
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 110396913
[4-(4-fluorophenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396932
tert-butyl N-[(2S)-1-oxo-1-(4-pyridin-4-yloxypiperidin-1-yl)propan-2-yl]carbamate
CID 124727874
2-(dimethylamino)-1-[3-(4-fluorophenoxy)azetidin-1-yl]propan-1-one
CID 119073145
[4-(4-fluorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110396962
tert-butyl 4-hydroxypiperidine-1-carboxylate;1-fluoro-4-methylbenzene;[4-(4-methylphenoxy)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
CID 157471890
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(4-fluorophenoxy)-2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 163456297
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
CID 118765848
(2R)-2-amino-3-methyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 79013212

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 90715922) is tert-butyl N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC(C)[C@@H](C(=O)N1CCC(Oc2ccc(F)cc2)CC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The InChIKey is ANMLEMRFONBNDQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H33FN2O4/c1-15(2)19(24(6)21(27)29-22(3,4)5)20(26)25-13-11-18(12-14-25)28-17-9-7-16(23)8-10-17/h7-10,15,18-19H,11-14H2,1-6H3/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 408.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 90715922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).