(3S)-8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C20H29FN2O2 — CID 95891911

IUPAC(3S)-8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CC2(CCN(Cc3ccc(C)cc3F)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C20H29FN2O2/c1-3-8-23-14-20(12-18(23)19(24)25)6-9-22(10-7-20)13-16-5-4-15(2)11-17(16)21/h4-5,11,18H,3,6-10,12-14H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyVCCKZDJODIXRJJ-SFHVURJKSA-N
MW348.46 g/mol
LogP3.29
Rot. Bonds5

About (3S)-8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95891911) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is (3S)-8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95891911
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name(3S)-8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CC2(CCN(Cc3ccc(C)cc3F)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C20H29FN2O2/c1-3-8-23-14-20(12-18(23)19(24)25)6-9-22(10-7-20)13-16-5-4-15(2)11-17(16)21/h4-5,11,18H,3,6-10,12-14H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyVCCKZDJODIXRJJ-SFHVURJKSA-N
XLogP3.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Related Compounds

N-Benzyl-L-proline
CID 728719
1-[(3-Fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3939326
1-Benzylpiperidine-2-carboxylic acid
CID 2841641
N-Benzyl-DL-proline
CID 562952
1-Benzylpiperidine-2-carboxylic acid hydrochloride
CID 13090242
1-Benzylpyrrolidine-2-carboxylic acid hydrochloride
CID 24213363
rac-(2R,5S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 26202186
1-Benzyl-L-proline hydrochloride
CID 57367734
(R)-1-Benzylpiperidine-2-carboxylic acid
CID 677407
8-{[(2-Fluorobenzyl)amino]carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72842778
Benzyl-D-proline
CID 728722
(2-Fluorobenzyl)-L-proline
CID 40466562

Frequently Asked Questions

What is the IUPAC name of (3S)-8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95891911) is (3S)-8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCN1CC2(CCN(Cc3ccc(C)cc3F)CC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S)-8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is VCCKZDJODIXRJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-3-8-23-14-20(12-18(23)19(24)25)6-9-22(10-7-20)13-16-5-4-15(2)11-17(16)21/h4-5,11,18H,3,6-10,12-14H2,1-2H3,(H,24,25)/t18-/m0/s1.
What are the key properties of (3S)-8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 348.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95891911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).