4-[hydroxy-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxylic acid

C18H23NO7 — CID 122456609

IUPAC4-[hydroxy-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(O)c1c(C(=O)O)ccc2c1OCO2
InChIInChI=1S/C18H23NO7/c1-18(2,3)26-17(23)19-8-4-5-11(19)14(20)13-10(16(21)22)6-7-12-15(13)25-9-24-12/h6-7,11,14,20H,4-5,8-9H2,1-3H3,(H,21,22)/t11-,14?/m0/s1
InChIKeyVVTSEHTUHJLISV-ZSOXZCCMSA-N
MW365.38 g/mol
LogP2.55
Rot. Bonds3

About 4-[hydroxy-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxylic acid

4-[hydroxy-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxylic acid (PubChem CID 122456609) has the molecular formula C18H23NO7 and a molecular weight of 365.38 g/mol. Its IUPAC name is 4-[hydroxy-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name4-[hydroxy-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxylic acid
PubChem CID122456609
Molecular FormulaC18H23NO7
Molecular Weight365.38 g/mol
Exact Mass365.15
IUPAC Name4-[hydroxy-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(O)c1c(C(=O)O)ccc2c1OCO2
InChIInChI=1S/C18H23NO7/c1-18(2,3)26-17(23)19-8-4-5-11(19)14(20)13-10(16(21)22)6-7-12-15(13)25-9-24-12/h6-7,11,14,20H,4-5,8-9H2,1-3H3,(H,21,22)/t11-,14?/m0/s1
InChIKeyVVTSEHTUHJLISV-ZSOXZCCMSA-N
XLogP2.55
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[hydroxy-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxylic acid with MolForge

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Related Compounds

tert-butyl 6a,8,9,10,10a,11-hexahydro-6H-[1,3]benzodioxolo[7,6-g]quinoline-7-carboxylate;ethane
CID 143768960
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate
CID 145006153
tert-butyl 2-[(5-formyl-1,3-benzodioxol-4-yl)methyl]pyrrolidine-1-carboxylate
CID 145138519
tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
tert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 175344091
tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 145138590
tert-butyl 2-[hydroxy(1H-indol-6-yl)methyl]pyrrolidine-1-carboxylate
CID 142038936
tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate
CID 67148408
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 15320734
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 4-[hydroxy-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxylic acid (CID 122456609) is 4-[hydroxy-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 4-[hydroxy-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 4-[hydroxy-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C(O)c1c(C(=O)O)ccc2c1OCO2.
What is the InChIKey of 4-[hydroxy-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is VVTSEHTUHJLISV-ZSOXZCCMSA-N. The full InChI is InChI=1S/C18H23NO7/c1-18(2,3)26-17(23)19-8-4-5-11(19)14(20)13-10(16(21)22)6-7-12-15(13)25-9-24-12/h6-7,11,14,20H,4-5,8-9H2,1-3H3,(H,21,22)/t11-,14?/m0/s1.
What are the key properties of 4-[hydroxy-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxylic acid?
4-[hydroxy-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 365.38 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 122456609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).