[1-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methyl carbonate

C20H25FN6O7 — CID 130221707

IUPAC[1-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methyl carbonate
SMILESCOC(=O)OC1(NC(=O)OC(C)(C)C)CCN(C(=O)n2nnn(-c3cccc(F)c3)c2=O)CC1
InChIInChI=1S/C20H25FN6O7/c1-19(2,3)33-15(28)22-20(34-18(31)32-4)8-10-25(11-9-20)16(29)27-17(30)26(23-24-27)14-7-5-6-13(21)12-14/h5-7,12H,8-11H2,1-4H3,(H,22,28)
InChIKeyYXHPQJRXLATFHS-UHFFFAOYSA-N
MW480.45 g/mol
LogP1.64
Rot. Bonds3

About [1-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methyl carbonate

[1-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methyl carbonate (PubChem CID 130221707) has the molecular formula C20H25FN6O7 and a molecular weight of 480.45 g/mol. Its IUPAC name is [1-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methyl carbonate.

Molecular Properties

Compound Name[1-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methyl carbonate
PubChem CID130221707
Molecular FormulaC20H25FN6O7
Molecular Weight480.45 g/mol
Exact Mass480.18
IUPAC Name[1-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methyl carbonate
SMILESCOC(=O)OC1(NC(=O)OC(C)(C)C)CCN(C(=O)n2nnn(-c3cccc(F)c3)c2=O)CC1
InChIInChI=1S/C20H25FN6O7/c1-19(2,3)33-15(28)22-20(34-18(31)32-4)8-10-25(11-9-20)16(29)27-17(30)26(23-24-27)14-7-5-6-13(21)12-14/h5-7,12H,8-11H2,1-4H3,(H,22,28)
InChIKeyYXHPQJRXLATFHS-UHFFFAOYSA-N
XLogP1.64
TPSA146.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amidotetrazole', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluorophenyl)-4-[4-(methoxymethyl)piperidine-1-carbonyl]tetrazol-5-one
CID 86567734
[4-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]piperazin-1-yl] N,N-diethylcarbamate
CID 130221706
1-(3-fluorophenyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]tetrazol-5-one
CID 86567392
4-(3-fluorophenyl)-N-methyl-5-oxotetrazole-1-carboxamide
CID 130242142
N-ethyl-N-[1-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]pyrrolidin-3-yl]acetamide
CID 86567593
[4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-(2-methoxyethyl)carbamate
CID 130220779
tert-butyl N-[[4-(3-fluorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]methyl]carbamate
CID 169041652
tert-butyl 4-[[1-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]amino]piperidine-1-carboxylate
CID 164612890
tert-butyl N-[5-cyclopropyl-1-(3-fluorophenyl)pyrazol-4-yl]carbamate
CID 90215384
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-[3-(trifluoromethoxy)phenyl]tetrazol-5-one
CID 86567002
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916060

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methyl carbonate?
The IUPAC name of [1-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methyl carbonate (CID 130221707) is [1-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methyl carbonate.
What is the SMILES notation for [1-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methyl carbonate?
The canonical SMILES for [1-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methyl carbonate is COC(=O)OC1(NC(=O)OC(C)(C)C)CCN(C(=O)n2nnn(-c3cccc(F)c3)c2=O)CC1.
What is the InChIKey of [1-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methyl carbonate?
The InChIKey is YXHPQJRXLATFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O7/c1-19(2,3)33-15(28)22-20(34-18(31)32-4)8-10-25(11-9-20)16(29)27-17(30)26(23-24-27)14-7-5-6-13(21)12-14/h5-7,12H,8-11H2,1-4H3,(H,22,28).
What are the key properties of [1-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methyl carbonate?
[1-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methyl carbonate has a molecular weight of 480.45 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methyl carbonate is sourced from PubChem (CID 130221707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).