methyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate

C25H30N2O7 — CID 164627098

IUPACmethyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C(c2cc3c(cc2O)OCO3)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C25H30N2O7/c1-25(2,3)34-24(30)26-17-9-10-27(13-17)22(15-5-7-16(8-6-15)23(29)31-4)18-11-20-21(12-19(18)28)33-14-32-20/h5-8,11-12,17,22,28H,9-10,13-14H2,1-4H3,(H,26,30)/t17-,22?/m1/s1
InChIKeyNHGKEERMTUPLRE-PLEWWHCXSA-N
MW470.52 g/mol
LogP3.60
Rot. Bonds5

About methyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate

methyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate (PubChem CID 164627098) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is methyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate
PubChem CID164627098
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Namemethyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C(c2cc3c(cc2O)OCO3)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C25H30N2O7/c1-25(2,3)34-24(30)26-17-9-10-27(13-17)22(15-5-7-16(8-6-15)23(29)31-4)18-11-20-21(12-19(18)28)33-14-32-20/h5-8,11-12,17,22,28H,9-10,13-14H2,1-4H3,(H,26,30)/t17-,22?/m1/s1
InChIKeyNHGKEERMTUPLRE-PLEWWHCXSA-N
XLogP3.60
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze methyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-1-[(2-hydroxy-4-methoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate
CID 164615241
tert-butyl N-[(3R)-1-[(5-hydroxy-1,3,2-benzodioxazol-6-yl)-(5-pyridin-4-yl-2-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
CID 156779697
tert-butyl N-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771200
methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 90090878
2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 84819716
tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890974
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
CID 124704828
methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422599
tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 124525333
tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate;hydrochloride
CID 170994169
1-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]-1-phenylethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine
CID 126506875
6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
CID 92573449

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate (CID 164627098) is methyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate is COC(=O)c1ccc(C(c2cc3c(cc2O)OCO3)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of methyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate?
The InChIKey is NHGKEERMTUPLRE-PLEWWHCXSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-25(2,3)34-24(30)26-17-9-10-27(13-17)22(15-5-7-16(8-6-15)23(29)31-4)18-11-20-21(12-19(18)28)33-14-32-20/h5-8,11-12,17,22,28H,9-10,13-14H2,1-4H3,(H,26,30)/t17-,22?/m1/s1.
What are the key properties of methyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate?
methyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate has a molecular weight of 470.52 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 164627098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).