3-[2-[(5S)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one

C18H23N3O3 — CID 95211102

IUPAC3-[2-[(5S)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(CC(=O)N3CC[C@]4(CCCNC4)C3)c2c1
InChIInChI=1S/C18H23N3O3/c1-13-3-4-15-14(9-13)21(17(23)24-15)10-16(22)20-8-6-18(12-20)5-2-7-19-11-18/h3-4,9,19H,2,5-8,10-12H2,1H3/t18-/m0/s1
InChIKeyFJKMHHDHLUUIFV-SFHVURJKSA-N
MW329.40 g/mol
LogP1.51
Rot. Bonds2

About 3-[2-[(5S)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one

3-[2-[(5S)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one (PubChem CID 95211102) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[2-[(5S)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[(5S)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
PubChem CID95211102
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name3-[2-[(5S)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(CC(=O)N3CC[C@]4(CCCNC4)C3)c2c1
InChIInChI=1S/C18H23N3O3/c1-13-3-4-15-14(9-13)21(17(23)24-15)10-16(22)20-8-6-18(12-20)5-2-7-19-11-18/h3-4,9,19H,2,5-8,10-12H2,1H3/t18-/m0/s1
InChIKeyFJKMHHDHLUUIFV-SFHVURJKSA-N
XLogP1.51
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5S)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[(5S)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one (CID 95211102) is 3-[2-[(5S)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[(5S)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[(5S)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one is Cc1ccc2oc(=O)n(CC(=O)N3CC[C@]4(CCCNC4)C3)c2c1.
What is the InChIKey of 3-[2-[(5S)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is FJKMHHDHLUUIFV-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13-3-4-15-14(9-13)21(17(23)24-15)10-16(22)20-8-6-18(12-20)5-2-7-19-11-18/h3-4,9,19H,2,5-8,10-12H2,1H3/t18-/m0/s1.
What are the key properties of 3-[2-[(5S)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
3-[2-[(5S)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 329.40 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5S)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 95211102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).