triethyl (2R,4R)-4-methoxy-1-methylpyrrolidine-2,3,3-tricarboxylate

C15H25NO7 — CID 53469340

IUPACtriethyl (2R,4R)-4-methoxy-1-methylpyrrolidine-2,3,3-tricarboxylate
SMILESCCOC(=O)[C@@H]1N(C)C[C@H](OC)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H25NO7/c1-6-21-12(17)11-15(13(18)22-7-2,14(19)23-8-3)10(20-5)9-16(11)4/h10-11H,6-9H2,1-5H3/t10-,11-/m0/s1
InChIKeyVDOYMVDEJLSZFC-QWRGUYRKSA-N
MW331.37 g/mol
LogP-0.01
Rot. Bonds7

About triethyl (2R,4R)-4-methoxy-1-methylpyrrolidine-2,3,3-tricarboxylate

triethyl (2R,4R)-4-methoxy-1-methylpyrrolidine-2,3,3-tricarboxylate (PubChem CID 53469340) has the molecular formula C15H25NO7 and a molecular weight of 331.37 g/mol. Its IUPAC name is triethyl (2R,4R)-4-methoxy-1-methylpyrrolidine-2,3,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl (2R,4R)-4-methoxy-1-methylpyrrolidine-2,3,3-tricarboxylate
PubChem CID53469340
Molecular FormulaC15H25NO7
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Nametriethyl (2R,4R)-4-methoxy-1-methylpyrrolidine-2,3,3-tricarboxylate
SMILESCCOC(=O)[C@@H]1N(C)C[C@H](OC)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H25NO7/c1-6-21-12(17)11-15(13(18)22-7-2,14(19)23-8-3)10(20-5)9-16(11)4/h10-11H,6-9H2,1-5H3/t10-,11-/m0/s1
InChIKeyVDOYMVDEJLSZFC-QWRGUYRKSA-N
XLogP-0.01
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(2-methoxyethyl)aziridine-2-carboxylate
CID 102511677
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
diethyl (3R,4S)-1-(2-aminoethyl)pyrrolidine-3,4-dicarboxylate
CID 59451023
ethyl 4-amino-1-methylpyrrolidine-2-carboxylate
CID 20763173
ethyl 4-fluoro-1-phosphanylpiperidine-4-carboxylate
CID 177209400
ethyl 2-bromo-2-fluorocyclopropane-1-carboxylate
CID 22371314
ethane;ethyl 1-hydroxy-4-methoxycyclohexane-1-carboxylate
CID 143528155
ethyl 3-fluorocyclobutane-1-carboxylate
CID 83853922
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
1-O-tert-butyl 2-O,3-O-diethyl (2R,3S)-2-(trifluoromethyl)aziridine-1,2,3-tricarboxylate
CID 11302697

Frequently Asked Questions

What is the IUPAC name of triethyl (2R,4R)-4-methoxy-1-methylpyrrolidine-2,3,3-tricarboxylate?
The IUPAC name of triethyl (2R,4R)-4-methoxy-1-methylpyrrolidine-2,3,3-tricarboxylate (CID 53469340) is triethyl (2R,4R)-4-methoxy-1-methylpyrrolidine-2,3,3-tricarboxylate.
What is the SMILES notation for triethyl (2R,4R)-4-methoxy-1-methylpyrrolidine-2,3,3-tricarboxylate?
The canonical SMILES for triethyl (2R,4R)-4-methoxy-1-methylpyrrolidine-2,3,3-tricarboxylate is CCOC(=O)[C@@H]1N(C)C[C@H](OC)C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl (2R,4R)-4-methoxy-1-methylpyrrolidine-2,3,3-tricarboxylate?
The InChIKey is VDOYMVDEJLSZFC-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H25NO7/c1-6-21-12(17)11-15(13(18)22-7-2,14(19)23-8-3)10(20-5)9-16(11)4/h10-11H,6-9H2,1-5H3/t10-,11-/m0/s1.
What are the key properties of triethyl (2R,4R)-4-methoxy-1-methylpyrrolidine-2,3,3-tricarboxylate?
triethyl (2R,4R)-4-methoxy-1-methylpyrrolidine-2,3,3-tricarboxylate has a molecular weight of 331.37 g/mol, XLogP of -0.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (2R,4R)-4-methoxy-1-methylpyrrolidine-2,3,3-tricarboxylate is sourced from PubChem (CID 53469340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).