methyl 6-(hydroxymethyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindole-5-carboxylate

C20H26N2O6 — CID 171588275

IUPACmethyl 6-(hydroxymethyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1CO)CN(CC1CN(C(=O)OC(C)(C)C)C1)C2=O
InChIInChI=1S/C20H26N2O6/c1-20(2,3)28-19(26)22-8-12(9-22)7-21-10-13-5-14(11-23)16(18(25)27-4)6-15(13)17(21)24/h5-6,12,23H,7-11H2,1-4H3
InChIKeyMTYZZFMHZXJWSM-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.79
Rot. Bonds4

About methyl 6-(hydroxymethyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindole-5-carboxylate

methyl 6-(hydroxymethyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindole-5-carboxylate (PubChem CID 171588275) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 6-(hydroxymethyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(hydroxymethyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindole-5-carboxylate
PubChem CID171588275
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Namemethyl 6-(hydroxymethyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1CO)CN(CC1CN(C(=O)OC(C)(C)C)C1)C2=O
InChIInChI=1S/C20H26N2O6/c1-20(2,3)28-19(26)22-8-12(9-22)7-21-10-13-5-14(11-23)16(18(25)27-4)6-15(13)17(21)24/h5-6,12,23H,7-11H2,1-4H3
InChIKeyMTYZZFMHZXJWSM-UHFFFAOYSA-N
XLogP1.79
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-(hydroxymethyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate
CID 168687215
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
CID 21078312
tert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate
CID 166507590
tert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
CID 68860787
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432
tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-[[4-methoxycarbonyl-5-(methoxymethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167681959
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate
CID 168686819
tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
CID 118006982
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate
CID 145220856
tert-butyl 3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]azetidine-1-carboxylate
CID 67130938

Frequently Asked Questions

What is the IUPAC name of methyl 6-(hydroxymethyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindole-5-carboxylate?
The IUPAC name of methyl 6-(hydroxymethyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindole-5-carboxylate (CID 171588275) is methyl 6-(hydroxymethyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindole-5-carboxylate.
What is the SMILES notation for methyl 6-(hydroxymethyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindole-5-carboxylate?
The canonical SMILES for methyl 6-(hydroxymethyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindole-5-carboxylate is COC(=O)c1cc2c(cc1CO)CN(CC1CN(C(=O)OC(C)(C)C)C1)C2=O.
What is the InChIKey of methyl 6-(hydroxymethyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindole-5-carboxylate?
The InChIKey is MTYZZFMHZXJWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-20(2,3)28-19(26)22-8-12(9-22)7-21-10-13-5-14(11-23)16(18(25)27-4)6-15(13)17(21)24/h5-6,12,23H,7-11H2,1-4H3.
What are the key properties of methyl 6-(hydroxymethyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindole-5-carboxylate?
methyl 6-(hydroxymethyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindole-5-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(hydroxymethyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindole-5-carboxylate is sourced from PubChem (CID 171588275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).