(5S,10S)-1-(cyclobutylmethyl)-10-ethyl-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C22H32F3N3O4 — CID 155834757

IUPAC(5S,10S)-1-(cyclobutylmethyl)-10-ethyl-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1N(Cc2cc(C)on2)CCC[C@]12CCC(=O)N2CC1CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O2.C2HF3O2/c1-3-18-20(10-8-19(24)23(20)13-16-6-4-7-16)9-5-11-22(18)14-17-12-15(2)25-21-17;3-2(4,5)1(6)7/h12,16,18H,3-11,13-14H2,1-2H3;(H,6,7)/t18-,20-;/m0./s1
InChIKeyURFKHDMMYBEPQW-MKSBGGEFSA-N
MW459.51 g/mol
LogP4.15
Rot. Bonds5

About (5S,10S)-1-(cyclobutylmethyl)-10-ethyl-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

(5S,10S)-1-(cyclobutylmethyl)-10-ethyl-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155834757) has the molecular formula C22H32F3N3O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is (5S,10S)-1-(cyclobutylmethyl)-10-ethyl-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S,10S)-1-(cyclobutylmethyl)-10-ethyl-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155834757
Molecular FormulaC22H32F3N3O4
Molecular Weight459.51 g/mol
Exact Mass459.23
IUPAC Name(5S,10S)-1-(cyclobutylmethyl)-10-ethyl-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1N(Cc2cc(C)on2)CCC[C@]12CCC(=O)N2CC1CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O2.C2HF3O2/c1-3-18-20(10-8-19(24)23(20)13-16-6-4-7-16)9-5-11-22(18)14-17-12-15(2)25-21-17;3-2(4,5)1(6)7/h12,16,18H,3-11,13-14H2,1-2H3;(H,6,7)/t18-,20-;/m0./s1
InChIKeyURFKHDMMYBEPQW-MKSBGGEFSA-N
XLogP4.15
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S,10S)-1-(cyclobutylmethyl)-10-ethyl-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,10S)-1-(cyclobutylmethyl)-10-ethyl-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S,10S)-1-(cyclobutylmethyl)-10-ethyl-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155834757) is (5S,10S)-1-(cyclobutylmethyl)-10-ethyl-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S,10S)-1-(cyclobutylmethyl)-10-ethyl-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S,10S)-1-(cyclobutylmethyl)-10-ethyl-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CC[C@@H]1N(Cc2cc(C)on2)CCC[C@]12CCC(=O)N2CC1CCC1.O=C(O)C(F)(F)F.
What is the InChIKey of (5S,10S)-1-(cyclobutylmethyl)-10-ethyl-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is URFKHDMMYBEPQW-MKSBGGEFSA-N. The full InChI is InChI=1S/C20H31N3O2.C2HF3O2/c1-3-18-20(10-8-19(24)23(20)13-16-6-4-7-16)9-5-11-22(18)14-17-12-15(2)25-21-17;3-2(4,5)1(6)7/h12,16,18H,3-11,13-14H2,1-2H3;(H,6,7)/t18-,20-;/m0./s1.
What are the key properties of (5S,10S)-1-(cyclobutylmethyl)-10-ethyl-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
(5S,10S)-1-(cyclobutylmethyl)-10-ethyl-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 459.51 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S)-1-(cyclobutylmethyl)-10-ethyl-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).