8-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C17H20ClFN2O3 — CID 72845876

IUPAC8-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCN1C(=O)CC(C(=O)O)C12CCN(Cc1cc(Cl)ccc1F)CC2
InChIInChI=1S/C17H20ClFN2O3/c1-20-15(22)9-13(16(23)24)17(20)4-6-21(7-5-17)10-11-8-12(18)2-3-14(11)19/h2-3,8,13H,4-7,9-10H2,1H3,(H,23,24)
InChIKeyFWBBLAAJHUWAAA-UHFFFAOYSA-N
MW354.81 g/mol
LogP2.38
Rot. Bonds3

About 8-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

8-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 72845876) has the molecular formula C17H20ClFN2O3 and a molecular weight of 354.81 g/mol. Its IUPAC name is 8-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name8-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID72845876
Molecular FormulaC17H20ClFN2O3
Molecular Weight354.81 g/mol
Exact Mass354.11
IUPAC Name8-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCN1C(=O)CC(C(=O)O)C12CCN(Cc1cc(Cl)ccc1F)CC2
InChIInChI=1S/C17H20ClFN2O3/c1-20-15(22)9-13(16(23)24)17(20)4-6-21(7-5-17)10-11-8-12(18)2-3-14(11)19/h2-3,8,13H,4-7,9-10H2,1H3,(H,23,24)
InChIKeyFWBBLAAJHUWAAA-UHFFFAOYSA-N
XLogP2.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid with MolForge

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Related Compounds

(3S,4R)-1-[[2-Chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[[1-(1-cyclohexen-1-ylmethyl)-4-piperidinyl]amino]carbonyl]-4-methyl-3-pyrrolidineacetic acid
CID 71293692
2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 71293607
2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[(1-hexylpiperidin-4-yl)carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 71293644
2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(2-fluoropentyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 71293703
2-[(3S,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 71293715
2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 71293723
2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 71293737
2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 71293790
2-[(3S,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 71293797
8-(2-Chloro-5-fluorobenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72855383
8-(2-Chloro-4-fluorobenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72865526
8-(4-Chloro-2-fluorobenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72865752

Frequently Asked Questions

What is the IUPAC name of 8-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 8-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 72845876) is 8-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 8-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 8-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is CN1C(=O)CC(C(=O)O)C12CCN(Cc1cc(Cl)ccc1F)CC2.
What is the InChIKey of 8-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is FWBBLAAJHUWAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O3/c1-20-15(22)9-13(16(23)24)17(20)4-6-21(7-5-17)10-11-8-12(18)2-3-14(11)19/h2-3,8,13H,4-7,9-10H2,1H3,(H,23,24).
What are the key properties of 8-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
8-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 354.81 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 72845876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).