(4S)-8-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C18H22F2N2O4 — CID 97195252

IUPAC(4S)-8-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCN1C(=O)C[C@H](C(=O)O)C12CCN(Cc1ccc(OC(F)F)cc1)CC2
InChIInChI=1S/C18H22F2N2O4/c1-21-15(23)10-14(16(24)25)18(21)6-8-22(9-7-18)11-12-2-4-13(5-3-12)26-17(19)20/h2-5,14,17H,6-11H2,1H3,(H,24,25)/t14-/m1/s1
InChIKeyWBKCMOFHBMNJPZ-CQSZACIVSA-N
MW368.38 g/mol
LogP2.19
Rot. Bonds5

About (4S)-8-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

(4S)-8-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 97195252) has the molecular formula C18H22F2N2O4 and a molecular weight of 368.38 g/mol. Its IUPAC name is (4S)-8-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-8-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID97195252
Molecular FormulaC18H22F2N2O4
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Name(4S)-8-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCN1C(=O)C[C@H](C(=O)O)C12CCN(Cc1ccc(OC(F)F)cc1)CC2
InChIInChI=1S/C18H22F2N2O4/c1-21-15(23)10-14(16(24)25)18(21)6-8-22(9-7-18)11-12-2-4-13(5-3-12)26-17(19)20/h2-5,14,17H,6-11H2,1H3,(H,24,25)/t14-/m1/s1
InChIKeyWBKCMOFHBMNJPZ-CQSZACIVSA-N
XLogP2.19
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-[(4-acetylphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72916923
(4R)-8-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97202354
8-[(3-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72885490
(4S)-8-[(3-carboxy-4-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97190433
(4R)-8-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97188485
8-(1-benzylpiperidin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72886032
(4R)-8-[[5-(dimethylcarbamoyl)furan-2-yl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97197077
(4R)-8-[(2,3-difluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97192922
(4S)-8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97198034
(4S)-8-(cyclohexen-1-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 125448134
(4S)-1-methyl-8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97192045
(4S)-8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97191361

Frequently Asked Questions

What is the IUPAC name of (4S)-8-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of (4S)-8-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 97195252) is (4S)-8-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for (4S)-8-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for (4S)-8-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is CN1C(=O)C[C@H](C(=O)O)C12CCN(Cc1ccc(OC(F)F)cc1)CC2.
What is the InChIKey of (4S)-8-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is WBKCMOFHBMNJPZ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22F2N2O4/c1-21-15(23)10-14(16(24)25)18(21)6-8-22(9-7-18)11-12-2-4-13(5-3-12)26-17(19)20/h2-5,14,17H,6-11H2,1H3,(H,24,25)/t14-/m1/s1.
What are the key properties of (4S)-8-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
(4S)-8-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 368.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 97195252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).