(2S)-6-[[3-(difluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C16H19F2NO2 — CID 164636493

IUPAC(2S)-6-[[3-(difluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1CC12CCN(Cc1cccc(C(F)F)c1)CC2
InChIInChI=1S/C16H19F2NO2/c17-14(18)12-3-1-2-11(8-12)10-19-6-4-16(5-7-19)9-13(16)15(20)21/h1-3,8,13-14H,4-7,9-10H2,(H,20,21)/t13-/m1/s1
InChIKeyMLHLSFGHKIBKQC-CYBMUJFWSA-N
MW295.33 g/mol
LogP3.31
Rot. Bonds4

About (2S)-6-[[3-(difluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxylic acid

(2S)-6-[[3-(difluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 164636493) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is (2S)-6-[[3-(difluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-[[3-(difluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID164636493
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name(2S)-6-[[3-(difluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1CC12CCN(Cc1cccc(C(F)F)c1)CC2
InChIInChI=1S/C16H19F2NO2/c17-14(18)12-3-1-2-11(8-12)10-19-6-4-16(5-7-19)9-13(16)15(20)21/h1-3,8,13-14H,4-7,9-10H2,(H,20,21)/t13-/m1/s1
InChIKeyMLHLSFGHKIBKQC-CYBMUJFWSA-N
XLogP3.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-6-[[3-(difluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

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Related Compounds

1-[[3-(difluoromethyl)phenyl]methyl]-4-ethylpiperidine-4-carboxylic acid
CID 115529624
3-amino-1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107321157
1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 115529626
1-[[3-(difluoromethyl)phenyl]methyl]-3-ethylpiperidine-3-carboxylic acid
CID 115529620
N-benzyl-6-[(4-fluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126462563
6-(3-methyl-2-phenylpentanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175638
(2S)-N-(3,3-diphenylpropyl)-6-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42407474
N-benzyl-6-[(3-chloro-4-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 118754130
(3R)-8-[(3-hydroxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95712072
6-[(3-phenoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126466559
6-[2-(3-fluorophenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175614
3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride
CID 137332046

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[3-(difluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of (2S)-6-[[3-(difluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 164636493) is (2S)-6-[[3-(difluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for (2S)-6-[[3-(difluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for (2S)-6-[[3-(difluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxylic acid is O=C(O)[C@H]1CC12CCN(Cc1cccc(C(F)F)c1)CC2.
What is the InChIKey of (2S)-6-[[3-(difluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is MLHLSFGHKIBKQC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19F2NO2/c17-14(18)12-3-1-2-11(8-12)10-19-6-4-16(5-7-19)9-13(16)15(20)21/h1-3,8,13-14H,4-7,9-10H2,(H,20,21)/t13-/m1/s1.
What are the key properties of (2S)-6-[[3-(difluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
(2S)-6-[[3-(difluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 295.33 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[3-(difluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 164636493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).