(3S)-3-(1-tert-butyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one

C20H26FN5O2 — CID 99755445

IUPAC(3S)-3-(1-tert-butyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCC(C)(C)n1nnnc1[C@@H]1CC2(CCOCC2)C(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C20H26FN5O2/c1-19(2,3)26-17(22-23-24-26)16-12-20(7-9-28-10-8-20)18(27)25(16)13-14-5-4-6-15(21)11-14/h4-6,11,16H,7-10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyGEUXKONICABJDC-INIZCTEOSA-N
MW387.46 g/mol
LogP2.84
Rot. Bonds3

About (3S)-3-(1-tert-butyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one

(3S)-3-(1-tert-butyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one (PubChem CID 99755445) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is (3S)-3-(1-tert-butyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3S)-3-(1-tert-butyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
PubChem CID99755445
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC Name(3S)-3-(1-tert-butyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCC(C)(C)n1nnnc1[C@@H]1CC2(CCOCC2)C(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C20H26FN5O2/c1-19(2,3)26-17(22-23-24-26)16-12-20(7-9-28-10-8-20)18(27)25(16)13-14-5-4-6-15(21)11-14/h4-6,11,16H,7-10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyGEUXKONICABJDC-INIZCTEOSA-N
XLogP2.84
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide
CID 124948028
1-[(3-fluorophenyl)methyl]tetrazol-5-amine
CID 79506981
2-[(3-fluorophenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 11507200
2-[4-(aminomethyl)oxan-4-yl]-1-(3-fluorophenyl)propan-2-ol
CID 114835091
[(2S,5S)-1-[(3-fluorophenyl)methyl]-5-(1-methyltetrazol-5-yl)pyrrolidin-2-yl]methanol
CID 172883986
1-(4-aminooxan-4-yl)-2-(3-fluorophenyl)ethanone
CID 116604489
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
CID 63342150
1-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-pyrrolidin-1-yl-2H-pyridine-3-carboxylic acid
CID 142741890
4-amino-5-tert-butyl-1-ethyl-2-[(3-fluorophenyl)methyl]pyrazol-3-one
CID 63278592
(5R)-9-acetyl-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 97490448
7-[(3-fluorophenyl)methyl]-3-(4-hydroxyoxan-4-yl)-6-methylimidazo[1,5-a]pyrazin-8-one
CID 122652241
ethyl 4-[2-[(3-fluorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylate
CID 23600772

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-tert-butyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The IUPAC name of (3S)-3-(1-tert-butyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one (CID 99755445) is (3S)-3-(1-tert-butyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for (3S)-3-(1-tert-butyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for (3S)-3-(1-tert-butyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one is CC(C)(C)n1nnnc1[C@@H]1CC2(CCOCC2)C(=O)N1Cc1cccc(F)c1.
What is the InChIKey of (3S)-3-(1-tert-butyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The InChIKey is GEUXKONICABJDC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26FN5O2/c1-19(2,3)26-17(22-23-24-26)16-12-20(7-9-28-10-8-20)18(27)25(16)13-14-5-4-6-15(21)11-14/h4-6,11,16H,7-10,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-3-(1-tert-butyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
(3S)-3-(1-tert-butyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one has a molecular weight of 387.46 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-tert-butyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 99755445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).