3-O-methyl 1-O-phenyl (3R,4S)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate

C22H22N2O5 — CID 58977385

IUPAC3-O-methyl 1-O-phenyl (3R,4S)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate
SMILES[C-]#[N+]COc1cccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)OC)c1
InChIInChI=1S/C22H22N2O5/c1-23-15-28-19-10-6-7-16(12-19)11-17-13-24(14-20(17)21(25)27-2)22(26)29-18-8-4-3-5-9-18/h3-10,12,17,20H,11,13-15H2,2H3/t17-,20+/m1/s1
InChIKeyCLSYCUBINRWYCJ-XLIONFOSSA-N
MW394.43 g/mol
LogP3.40
Rot. Bonds6

About 3-O-methyl 1-O-phenyl (3R,4S)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate

3-O-methyl 1-O-phenyl (3R,4S)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate (PubChem CID 58977385) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-O-methyl 1-O-phenyl (3R,4S)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 1-O-phenyl (3R,4S)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate
PubChem CID58977385
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name3-O-methyl 1-O-phenyl (3R,4S)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate
SMILES[C-]#[N+]COc1cccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)OC)c1
InChIInChI=1S/C22H22N2O5/c1-23-15-28-19-10-6-7-16(12-19)11-17-13-24(14-20(17)21(25)27-2)22(26)29-18-8-4-3-5-9-18/h3-10,12,17,20H,11,13-15H2,2H3/t17-,20+/m1/s1
InChIKeyCLSYCUBINRWYCJ-XLIONFOSSA-N
XLogP3.40
TPSA69.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-O-methyl 1-O-phenyl (3R)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate
CID 59026582
1-O-tert-butyl 3-O-methyl (4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 158106765
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(3R,4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 158106766
(3R,4S)-4-[[3-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
CID 58977742
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 169424147
methyl (3S,4S)-4-benzyl-1-(oxirane-2-carbonyl)pyrrolidine-3-carboxylate
CID 154879873
phenyl (3R,4S)-3-formyl-4-[[3-[2-(2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate
CID 88942973
(3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
CID 10347250
phenyl (3R,4S)-3-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate
CID 58977265
phenyl 3-amino-4-methylpyrrolidine-1-carboxylate
CID 103576204
(3R,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
CID 10097918
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 1-O-phenyl (3R,4S)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 3-O-methyl 1-O-phenyl (3R,4S)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate (CID 58977385) is 3-O-methyl 1-O-phenyl (3R,4S)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-methyl 1-O-phenyl (3R,4S)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 3-O-methyl 1-O-phenyl (3R,4S)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate is [C-]#[N+]COc1cccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)OC)c1.
What is the InChIKey of 3-O-methyl 1-O-phenyl (3R,4S)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate?
The InChIKey is CLSYCUBINRWYCJ-XLIONFOSSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-23-15-28-19-10-6-7-16(12-19)11-17-13-24(14-20(17)21(25)27-2)22(26)29-18-8-4-3-5-9-18/h3-10,12,17,20H,11,13-15H2,2H3/t17-,20+/m1/s1.
What are the key properties of 3-O-methyl 1-O-phenyl (3R,4S)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate?
3-O-methyl 1-O-phenyl (3R,4S)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 1-O-phenyl (3R,4S)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 58977385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).