tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate

C22H34FN3O4 — CID 156506108

IUPACtert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(NC(=O)OC(C)(C)C)CCN(c2ccc(N)cc2F)CC1
InChIInChI=1S/C22H34FN3O4/c1-20(2,3)29-18(27)14-22(25-19(28)30-21(4,5)6)9-11-26(12-10-22)17-8-7-15(24)13-16(17)23/h7-8,13H,9-12,14,24H2,1-6H3,(H,25,28)
InChIKeyXOGXHYRMSHOLET-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.00
Rot. Bonds4

About tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate

tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate (PubChem CID 156506108) has the molecular formula C22H34FN3O4 and a molecular weight of 423.53 g/mol. Its IUPAC name is tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate
PubChem CID156506108
Molecular FormulaC22H34FN3O4
Molecular Weight423.53 g/mol
Exact Mass423.25
IUPAC Nametert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(NC(=O)OC(C)(C)C)CCN(c2ccc(N)cc2F)CC1
InChIInChI=1S/C22H34FN3O4/c1-20(2,3)29-18(27)14-22(25-19(28)30-21(4,5)6)9-11-26(12-10-22)17-8-7-15(24)13-16(17)23/h7-8,13H,9-12,14,24H2,1-6H3,(H,25,28)
InChIKeyXOGXHYRMSHOLET-UHFFFAOYSA-N
XLogP4.00
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxyazepan-4-yl]acetate
CID 156505867
tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate
CID 59204945
tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251
tert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate
CID 142621565
tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893
tert-butyl 2-[1-(4-amino-5-fluoro-2-methylphenyl)-4-hydroxypiperidin-4-yl]acetate
CID 163780282
methyl 2-ethyl-4-[4-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-fluoroindazole-7-carboxylate
CID 167501106
tert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate
CID 143030755
3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline
CID 142373155
methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate
CID 164729551
tert-butyl (4S)-4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-3,3-difluoropiperidine-1-carboxylate
CID 164720679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate (CID 156506108) is tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate is CC(C)(C)OC(=O)CC1(NC(=O)OC(C)(C)C)CCN(c2ccc(N)cc2F)CC1.
What is the InChIKey of tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate?
The InChIKey is XOGXHYRMSHOLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN3O4/c1-20(2,3)29-18(27)14-22(25-19(28)30-21(4,5)6)9-11-26(12-10-22)17-8-7-15(24)13-16(17)23/h7-8,13H,9-12,14,24H2,1-6H3,(H,25,28).
What are the key properties of tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate?
tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate has a molecular weight of 423.53 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate is sourced from PubChem (CID 156506108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).