(5R)-9-[(4-tert-butylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one

C20H29NO2 — CID 95524921

IUPAC(5R)-9-[(4-tert-butylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESCC(C)(C)c1ccc(CN2CC[C@@]3(CCCO3)CCC2=O)cc1
InChIInChI=1S/C20H29NO2/c1-19(2,3)17-7-5-16(6-8-17)15-21-13-12-20(10-4-14-23-20)11-9-18(21)22/h5-8H,4,9-15H2,1-3H3/t20-/m1/s1
InChIKeyQVUKDAIKNPZVIC-HXUWFJFHSA-N
MW315.46 g/mol
LogP4.05
Rot. Bonds2

About (5R)-9-[(4-tert-butylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one

(5R)-9-[(4-tert-butylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (PubChem CID 95524921) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (5R)-9-[(4-tert-butylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.

Molecular Properties

Compound Name(5R)-9-[(4-tert-butylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
PubChem CID95524921
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name(5R)-9-[(4-tert-butylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESCC(C)(C)c1ccc(CN2CC[C@@]3(CCCO3)CCC2=O)cc1
InChIInChI=1S/C20H29NO2/c1-19(2,3)17-7-5-16(6-8-17)15-21-13-12-20(10-4-14-23-20)11-9-18(21)22/h5-8H,4,9-15H2,1-3H3/t20-/m1/s1
InChIKeyQVUKDAIKNPZVIC-HXUWFJFHSA-N
XLogP4.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-9-[(4-tert-butylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The IUPAC name of (5R)-9-[(4-tert-butylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (CID 95524921) is (5R)-9-[(4-tert-butylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.
What is the SMILES notation for (5R)-9-[(4-tert-butylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The canonical SMILES for (5R)-9-[(4-tert-butylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is CC(C)(C)c1ccc(CN2CC[C@@]3(CCCO3)CCC2=O)cc1.
What is the InChIKey of (5R)-9-[(4-tert-butylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The InChIKey is QVUKDAIKNPZVIC-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H29NO2/c1-19(2,3)17-7-5-16(6-8-17)15-21-13-12-20(10-4-14-23-20)11-9-18(21)22/h5-8H,4,9-15H2,1-3H3/t20-/m1/s1.
What are the key properties of (5R)-9-[(4-tert-butylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
(5R)-9-[(4-tert-butylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one has a molecular weight of 315.46 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-[(4-tert-butylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is sourced from PubChem (CID 95524921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).