4-[3-[9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxyphthalic acid

C31H38N2O8 — CID 167041226

IUPAC4-[3-[9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxyphthalic acid
SMILESCC(C)(C)OC(=O)c1ccc(N2CCC3(CC2)CN(C2CC(Oc4ccc(C(=O)O)c(C(=O)O)c4)C2)CCO3)cc1
InChIInChI=1S/C31H38N2O8/c1-30(2,3)41-29(38)20-4-6-21(7-5-20)32-12-10-31(11-13-32)19-33(14-15-39-31)22-16-24(17-22)40-23-8-9-25(27(34)35)26(18-23)28(36)37/h4-9,18,22,24H,10-17,19H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyVEVFOQYMWOEWJB-UHFFFAOYSA-N
MW566.65 g/mol
LogP4.32
Rot. Bonds7

About 4-[3-[9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxyphthalic acid

4-[3-[9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxyphthalic acid (PubChem CID 167041226) has the molecular formula C31H38N2O8 and a molecular weight of 566.65 g/mol. Its IUPAC name is 4-[3-[9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxyphthalic acid.

Molecular Properties

Compound Name4-[3-[9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxyphthalic acid
PubChem CID167041226
Molecular FormulaC31H38N2O8
Molecular Weight566.65 g/mol
Exact Mass566.26
IUPAC Name4-[3-[9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxyphthalic acid
SMILESCC(C)(C)OC(=O)c1ccc(N2CCC3(CC2)CN(C2CC(Oc4ccc(C(=O)O)c(C(=O)O)c4)C2)CCO3)cc1
InChIInChI=1S/C31H38N2O8/c1-30(2,3)41-29(38)20-4-6-21(7-5-20)32-12-10-31(11-13-32)19-33(14-15-39-31)22-16-24(17-22)40-23-8-9-25(27(34)35)26(18-23)28(36)37/h4-9,18,22,24H,10-17,19H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyVEVFOQYMWOEWJB-UHFFFAOYSA-N
XLogP4.32
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

dimethyl 4-[3-[[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate
CID 163267453
N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[3-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]acetyl]-3-methoxyphenoxy]cyclobutyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]benzamide
CID 158529205
sodium;(4S)-4-aminocyclohexane-1,3-dione;4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2,6-dimethylbenzonitrile;4-[3-[9-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxy-2-methoxybenzoic acid;N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[3-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]acetyl]-3-methoxyphenoxy]cyclobutyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]benzamide;4-[4-[3-(3-methoxy-4-methoxycarbonylphenoxy)cyclobutyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]benzoic acid;methyl 4-[3-[9-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxy-2-methoxybenzoate;hydroxide
CID 158529204
tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane
CID 156645380
tert-butyl 4-(4-aminopiperidin-1-yl)benzoate
CID 22557720
N-[(3S)-2,6-dioxopiperidin-3-yl]-4-[3-[2-[4-[[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]cyclobutyl]oxy-2-fluorobenzamide
CID 160601792
tert-butyl 4-(3-butoxycyclobutyl)oxybenzoate
CID 177123138
9-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(6-methyl-3-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 151463550
tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate
CID 66783656
4-[3-[1-[4-[2-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]piperidin-4-yl]oxycyclobutyl]oxy-2-methoxy-N-(4-methylidene-2-oxocyclohexyl)benzamide;N-(2,4-dioxocyclohexyl)-4-[3-[9-[4-[2-[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxy-2-methoxybenzamide;N-(2,4-dioxocyclohexyl)-4-[3-[1-[4-[2-[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]piperidin-4-yl]oxycyclobutyl]oxy-2-methoxybenzamide
CID 158266471
tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394486
tert-butyl 4-[3-[9-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxypiperidine-1-carboxylate
CID 168903011

Frequently Asked Questions

What is the IUPAC name of 4-[3-[9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxyphthalic acid?
The IUPAC name of 4-[3-[9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxyphthalic acid (CID 167041226) is 4-[3-[9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxyphthalic acid.
What is the SMILES notation for 4-[3-[9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxyphthalic acid?
The canonical SMILES for 4-[3-[9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxyphthalic acid is CC(C)(C)OC(=O)c1ccc(N2CCC3(CC2)CN(C2CC(Oc4ccc(C(=O)O)c(C(=O)O)c4)C2)CCO3)cc1.
What is the InChIKey of 4-[3-[9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxyphthalic acid?
The InChIKey is VEVFOQYMWOEWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O8/c1-30(2,3)41-29(38)20-4-6-21(7-5-20)32-12-10-31(11-13-32)19-33(14-15-39-31)22-16-24(17-22)40-23-8-9-25(27(34)35)26(18-23)28(36)37/h4-9,18,22,24H,10-17,19H2,1-3H3,(H,34,35)(H,36,37).
What are the key properties of 4-[3-[9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxyphthalic acid?
4-[3-[9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxyphthalic acid has a molecular weight of 566.65 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxyphthalic acid is sourced from PubChem (CID 167041226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).