1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate

C16H21NO5 — CID 155818759

IUPAC1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@]1(CO)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO5/c1-2-21-14(19)16(12-18)8-9-17(11-16)15(20)22-10-13-6-4-3-5-7-13/h3-7,18H,2,8-12H2,1H3/t16-/m0/s1
InChIKeyUBDWYAUYPGQEAZ-INIZCTEOSA-N
MW307.35 g/mol
LogP1.57
Rot. Bonds5

About 1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 155818759) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
PubChem CID155818759
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@]1(CO)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO5/c1-2-21-14(19)16(12-18)8-9-17(11-16)15(20)22-10-13-6-4-3-5-7-13/h3-7,18H,2,8-12H2,1H3/t16-/m0/s1
InChIKeyUBDWYAUYPGQEAZ-INIZCTEOSA-N
XLogP1.57
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate 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

3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
CID 125479602
4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 154035201
1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate
CID 59416859
3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 19691484
3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 68530600
benzyl 3-ethyl-3-hydroxypyrrolidine-1-carboxylate
CID 134177582
1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate
CID 97103556
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate
CID 97103844
4-ethoxycarbonyl-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 18536406
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate (CID 155818759) is 1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate is CCOC(=O)[C@@]1(CO)CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is UBDWYAUYPGQEAZ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21NO5/c1-2-21-14(19)16(12-18)8-9-17(11-16)15(20)22-10-13-6-4-3-5-7-13/h3-7,18H,2,8-12H2,1H3/t16-/m0/s1.
What are the key properties of 1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 307.35 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 155818759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).