methyl 4-[(3R)-3-(dimethoxymethyl)pyrrolidin-1-yl]-2-formylbenzoate

C16H21NO5 — CID 170545851

IUPACmethyl 4-[(3R)-3-(dimethoxymethyl)pyrrolidin-1-yl]-2-formylbenzoate
SMILESCOC(=O)c1ccc(N2CC[C@@H](C(OC)OC)C2)cc1C=O
InChIInChI=1S/C16H21NO5/c1-20-15(19)14-5-4-13(8-12(14)10-18)17-7-6-11(9-17)16(21-2)22-3/h4-5,8,10-11,16H,6-7,9H2,1-3H3/t11-/m1/s1
InChIKeyACQUTMKTDWUJQX-LLVKDONJSA-N
MW307.35 g/mol
LogP1.73
Rot. Bonds6

About methyl 4-[(3R)-3-(dimethoxymethyl)pyrrolidin-1-yl]-2-formylbenzoate

methyl 4-[(3R)-3-(dimethoxymethyl)pyrrolidin-1-yl]-2-formylbenzoate (PubChem CID 170545851) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 4-[(3R)-3-(dimethoxymethyl)pyrrolidin-1-yl]-2-formylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-(dimethoxymethyl)pyrrolidin-1-yl]-2-formylbenzoate
PubChem CID170545851
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl 4-[(3R)-3-(dimethoxymethyl)pyrrolidin-1-yl]-2-formylbenzoate
SMILESCOC(=O)c1ccc(N2CC[C@@H](C(OC)OC)C2)cc1C=O
InChIInChI=1S/C16H21NO5/c1-20-15(19)14-5-4-13(8-12(14)10-18)17-7-6-11(9-17)16(21-2)22-3/h4-5,8,10-11,16H,6-7,9H2,1-3H3/t11-/m1/s1
InChIKeyACQUTMKTDWUJQX-LLVKDONJSA-N
XLogP1.73
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[(3R)-3-(dimethoxymethyl)pyrrolidin-1-yl]-2-formylbenzoate 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

methyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate
CID 162741686
methyl 2-bromo-4-[4-[4-(dimethoxymethyl)cyclohexyl]oxypiperidin-1-yl]benzoate
CID 171080185
methyl 5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine-2-carboxylate
CID 171800424
methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate
CID 118432216
methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate
CID 66906453
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde
CID 112626083
tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate
CID 171508754
methyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate
CID 171069862
methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate
CID 55137340
methyl 6-(3-hydroxypyrrolidin-1-yl)quinoline-4-carboxylate
CID 167118448
1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
CID 104529165
methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate
CID 64598858

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-(dimethoxymethyl)pyrrolidin-1-yl]-2-formylbenzoate?
The IUPAC name of methyl 4-[(3R)-3-(dimethoxymethyl)pyrrolidin-1-yl]-2-formylbenzoate (CID 170545851) is methyl 4-[(3R)-3-(dimethoxymethyl)pyrrolidin-1-yl]-2-formylbenzoate.
What is the SMILES notation for methyl 4-[(3R)-3-(dimethoxymethyl)pyrrolidin-1-yl]-2-formylbenzoate?
The canonical SMILES for methyl 4-[(3R)-3-(dimethoxymethyl)pyrrolidin-1-yl]-2-formylbenzoate is COC(=O)c1ccc(N2CC[C@@H](C(OC)OC)C2)cc1C=O.
What is the InChIKey of methyl 4-[(3R)-3-(dimethoxymethyl)pyrrolidin-1-yl]-2-formylbenzoate?
The InChIKey is ACQUTMKTDWUJQX-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21NO5/c1-20-15(19)14-5-4-13(8-12(14)10-18)17-7-6-11(9-17)16(21-2)22-3/h4-5,8,10-11,16H,6-7,9H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-(dimethoxymethyl)pyrrolidin-1-yl]-2-formylbenzoate?
methyl 4-[(3R)-3-(dimethoxymethyl)pyrrolidin-1-yl]-2-formylbenzoate has a molecular weight of 307.35 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-(dimethoxymethyl)pyrrolidin-1-yl]-2-formylbenzoate is sourced from PubChem (CID 170545851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).