(2R)-2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

C19H22F2N2O4 — CID 97129822

IUPAC(2R)-2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
SMILESC[C@H](C(=O)O)N1CC2(CCC1=O)CCN(C(=O)c1ccc(F)c(F)c1)CC2
InChIInChI=1S/C19H22F2N2O4/c1-12(18(26)27)23-11-19(5-4-16(23)24)6-8-22(9-7-19)17(25)13-2-3-14(20)15(21)10-13/h2-3,10,12H,4-9,11H2,1H3,(H,26,27)/t12-/m1/s1
InChIKeyXBYSJGJOAWWMJX-GFCCVEGCSA-N
MW380.39 g/mol
LogP2.28
Rot. Bonds3

About (2R)-2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

(2R)-2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (PubChem CID 97129822) has the molecular formula C19H22F2N2O4 and a molecular weight of 380.39 g/mol. Its IUPAC name is (2R)-2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
PubChem CID97129822
Molecular FormulaC19H22F2N2O4
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name(2R)-2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
SMILESC[C@H](C(=O)O)N1CC2(CCC1=O)CCN(C(=O)c1ccc(F)c(F)c1)CC2
InChIInChI=1S/C19H22F2N2O4/c1-12(18(26)27)23-11-19(5-4-16(23)24)6-8-22(9-7-19)17(25)13-2-3-14(20)15(21)10-13/h2-3,10,12H,4-9,11H2,1H3,(H,26,27)/t12-/m1/s1
InChIKeyXBYSJGJOAWWMJX-GFCCVEGCSA-N
XLogP2.28
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[9-(5-methylthiophene-3-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97151972
(2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97124570
(2R)-2-[9-(1-methylpyrazole-4-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97138499
(2R)-2-[9-(3-hydroxy-2-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97117922
(2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97134904
(2S)-2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97150258
2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 72926901
(3,4-difluorophenyl)-[(3S)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97482492
9-(3-fluoro-4-methylbenzoyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72906926
2-[9-[(2-ethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 70718478
(3,4-difluorophenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304505
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanamide
CID 110750479

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The IUPAC name of (2R)-2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (CID 97129822) is (2R)-2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The canonical SMILES for (2R)-2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is C[C@H](C(=O)O)N1CC2(CCC1=O)CCN(C(=O)c1ccc(F)c(F)c1)CC2.
What is the InChIKey of (2R)-2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The InChIKey is XBYSJGJOAWWMJX-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22F2N2O4/c1-12(18(26)27)23-11-19(5-4-16(23)24)6-8-22(9-7-19)17(25)13-2-3-14(20)15(21)10-13/h2-3,10,12H,4-9,11H2,1H3,(H,26,27)/t12-/m1/s1.
What are the key properties of (2R)-2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
(2R)-2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid has a molecular weight of 380.39 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is sourced from PubChem (CID 97129822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).