ethyl (2S,4S,5R)-1-(3-ethoxy-3-oxopropyl)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-2-carboxylate

C21H31NO5 — CID 102364697

IUPACethyl (2S,4S,5R)-1-(3-ethoxy-3-oxopropyl)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)CCN1[C@H](C)[C@@H](COCc2ccccc2)C[C@H]1C(=O)OCC
InChIInChI=1S/C21H31NO5/c1-4-26-20(23)11-12-22-16(3)18(13-19(22)21(24)27-5-2)15-25-14-17-9-7-6-8-10-17/h6-10,16,18-19H,4-5,11-15H2,1-3H3/t16-,18-,19+/m1/s1
InChIKeyQAAMWUKQIUGNCH-QRQLOZEOSA-N
MW377.48 g/mol
LogP2.80
Rot. Bonds10

About ethyl (2S,4S,5R)-1-(3-ethoxy-3-oxopropyl)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-2-carboxylate

ethyl (2S,4S,5R)-1-(3-ethoxy-3-oxopropyl)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-2-carboxylate (PubChem CID 102364697) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is ethyl (2S,4S,5R)-1-(3-ethoxy-3-oxopropyl)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S,5R)-1-(3-ethoxy-3-oxopropyl)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
PubChem CID102364697
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Nameethyl (2S,4S,5R)-1-(3-ethoxy-3-oxopropyl)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)CCN1[C@H](C)[C@@H](COCc2ccccc2)C[C@H]1C(=O)OCC
InChIInChI=1S/C21H31NO5/c1-4-26-20(23)11-12-22-16(3)18(13-19(22)21(24)27-5-2)15-25-14-17-9-7-6-8-10-17/h6-10,16,18-19H,4-5,11-15H2,1-3H3/t16-,18-,19+/m1/s1
InChIKeyQAAMWUKQIUGNCH-QRQLOZEOSA-N
XLogP2.80
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2S,4S,5R)-1-(3-ethoxy-3-oxopropyl)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-2-carboxylate 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

2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21152457
(R)-2-benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 820870
Z-Pyr-OtBu
CID 10615573
2-Benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 13893414
1-Benzyl 2-ethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 14735129
6-benzyl 5-tert-butyl (6S)-5-azaspiro(2.4)heptane-5,6-dicarboxylate
CID 25324051
(2S,5S)-1-Benzyloxycarbonyl-5-methyl-pyrrolidine-2-carboxylic acid
CID 69672712
(r)-1-Benzyl 2-tert-butyl 4-oxopyrrolidine-1,2-dicarboxylate
CID 124632369
methyl 1-[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]aziridine-2-carboxylate
CID 44405724
methyl 1-[(2S)-3-methyl-1-oxo-1-phenylmethoxypentan-2-yl]aziridine-2-carboxylate
CID 44405728

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S,5R)-1-(3-ethoxy-3-oxopropyl)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S,5R)-1-(3-ethoxy-3-oxopropyl)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-2-carboxylate (CID 102364697) is ethyl (2S,4S,5R)-1-(3-ethoxy-3-oxopropyl)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S,5R)-1-(3-ethoxy-3-oxopropyl)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S,5R)-1-(3-ethoxy-3-oxopropyl)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-2-carboxylate is CCOC(=O)CCN1[C@H](C)[C@@H](COCc2ccccc2)C[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S,4S,5R)-1-(3-ethoxy-3-oxopropyl)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
The InChIKey is QAAMWUKQIUGNCH-QRQLOZEOSA-N. The full InChI is InChI=1S/C21H31NO5/c1-4-26-20(23)11-12-22-16(3)18(13-19(22)21(24)27-5-2)15-25-14-17-9-7-6-8-10-17/h6-10,16,18-19H,4-5,11-15H2,1-3H3/t16-,18-,19+/m1/s1.
What are the key properties of ethyl (2S,4S,5R)-1-(3-ethoxy-3-oxopropyl)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
ethyl (2S,4S,5R)-1-(3-ethoxy-3-oxopropyl)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-2-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 2.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S,5R)-1-(3-ethoxy-3-oxopropyl)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 102364697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).