1-O-tert-butyl 2-O-methyl (2R)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate

C19H27NO5 — CID 44603825

IUPAC1-O-tert-butyl 2-O-methyl (2R)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-18(2,3)25-17(22)20-12-8-11-19(20,16(21)23-4)14-24-13-15-9-6-5-7-10-15/h5-7,9-10H,8,11-14H2,1-4H3/t19-/m1/s1
InChIKeySPSYNSKRLCSAMM-LJQANCHMSA-N
MW349.43 g/mol
LogP3.15
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2R)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 44603825) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID44603825
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name1-O-tert-butyl 2-O-methyl (2R)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-18(2,3)25-17(22)20-12-8-11-19(20,16(21)23-4)14-24-13-15-9-6-5-7-10-15/h5-7,9-10H,8,11-14H2,1-4H3/t19-/m1/s1
InChIKeySPSYNSKRLCSAMM-LJQANCHMSA-N
XLogP3.15
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-methyl (2R)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate (CID 44603825) is 1-O-tert-butyl 2-O-methyl (2R)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@]1(COCc2ccccc2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is SPSYNSKRLCSAMM-LJQANCHMSA-N. The full InChI is InChI=1S/C19H27NO5/c1-18(2,3)25-17(22)20-12-8-11-19(20,16(21)23-4)14-24-13-15-9-6-5-7-10-15/h5-7,9-10H,8,11-14H2,1-4H3/t19-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 44603825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).