2-[3-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenoxy]acetic acid

C28H33FN2O5 — CID 125009265

IUPAC2-[3-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenoxy]acetic acid
SMILESCC(C)CN1C(=O)C2(CCN(C(=O)c3cccc(OCC(=O)O)c3)CC2)C[C@@H]1Cc1cccc(F)c1
InChIInChI=1S/C28H33FN2O5/c1-19(2)17-31-23(14-20-5-3-7-22(29)13-20)16-28(27(31)35)9-11-30(12-10-28)26(34)21-6-4-8-24(15-21)36-18-25(32)33/h3-8,13,15,19,23H,9-12,14,16-18H2,1-2H3,(H,32,33)/t23-/m0/s1
InChIKeyVBCHMIFILARQAP-QHCPKHFHSA-N
MW496.58 g/mol
LogP4.01
Rot. Bonds8

About 2-[3-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenoxy]acetic acid

2-[3-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenoxy]acetic acid (PubChem CID 125009265) has the molecular formula C28H33FN2O5 and a molecular weight of 496.58 g/mol. Its IUPAC name is 2-[3-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenoxy]acetic acid
PubChem CID125009265
Molecular FormulaC28H33FN2O5
Molecular Weight496.58 g/mol
Exact Mass496.24
IUPAC Name2-[3-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenoxy]acetic acid
SMILESCC(C)CN1C(=O)C2(CCN(C(=O)c3cccc(OCC(=O)O)c3)CC2)C[C@@H]1Cc1cccc(F)c1
InChIInChI=1S/C28H33FN2O5/c1-19(2)17-31-23(14-20-5-3-7-22(29)13-20)16-28(27(31)35)9-11-30(12-10-28)26(34)21-6-4-8-24(15-21)36-18-25(32)33/h3-8,13,15,19,23H,9-12,14,16-18H2,1-2H3,(H,32,33)/t23-/m0/s1
InChIKeyVBCHMIFILARQAP-QHCPKHFHSA-N
XLogP4.01
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide
CID 124948028
(3R)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[4-(1H-pyrazol-4-yl)butanoyl]-2,8-diazaspiro[4.5]decan-1-one
CID 129455997
8-(3-fluorobenzoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one
CID 97449711
(3R)-3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-1-one
CID 124945388
6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174556
2-[3-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid
CID 119184827
2-[3-(2-propan-2-ylmorpholine-4-carbonyl)phenoxy]acetic acid
CID 120550406
2-[3-[4-[(5R)-3-benzyl-5-methyl-2-oxo-1,3-oxazolidin-5-yl]piperidine-1-carbonyl]phenoxy]acetic acid
CID 125009330
2-[3-[(3S)-3-(difluoromethoxy)pyrrolidine-1-carbonyl]phenoxy]acetic acid
CID 146136334
2-[3-[4-(2-fluorophenyl)piperidine-1-carbonyl]phenoxy]acetic acid
CID 136552733
1-(4-benzoylpiperazin-1-yl)-2-(3-fluorophenoxy)ethanone
CID 8501561
2-[3-(4-ethenylpiperidine-1-carbonyl)phenoxy]acetic acid
CID 120550130

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenoxy]acetic acid (CID 125009265) is 2-[3-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenoxy]acetic acid is CC(C)CN1C(=O)C2(CCN(C(=O)c3cccc(OCC(=O)O)c3)CC2)C[C@@H]1Cc1cccc(F)c1.
What is the InChIKey of 2-[3-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenoxy]acetic acid?
The InChIKey is VBCHMIFILARQAP-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H33FN2O5/c1-19(2)17-31-23(14-20-5-3-7-22(29)13-20)16-28(27(31)35)9-11-30(12-10-28)26(34)21-6-4-8-24(15-21)36-18-25(32)33/h3-8,13,15,19,23H,9-12,14,16-18H2,1-2H3,(H,32,33)/t23-/m0/s1.
What are the key properties of 2-[3-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenoxy]acetic acid?
2-[3-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenoxy]acetic acid has a molecular weight of 496.58 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenoxy]acetic acid is sourced from PubChem (CID 125009265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).