ethyl (2S,5R,6S,8S)-5-methyl-1-oxo-6-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydropyrrolizine-2-carboxylate

C19H25NO4 — CID 102364695

IUPACethyl (2S,5R,6S,8S)-5-methyl-1-oxo-6-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydropyrrolizine-2-carboxylate
SMILESCCOC(=O)[C@H]1CN2[C@H](C)[C@@H](COCc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C19H25NO4/c1-3-24-19(22)16-10-20-13(2)15(9-17(20)18(16)21)12-23-11-14-7-5-4-6-8-14/h4-8,13,15-17H,3,9-12H2,1-2H3/t13-,15-,16+,17+/m1/s1
InChIKeyRSAMKRXTIBPOLM-SIXLDLHFSA-N
MW331.41 g/mol
LogP2.04
Rot. Bonds6

About ethyl (2S,5R,6S,8S)-5-methyl-1-oxo-6-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydropyrrolizine-2-carboxylate

ethyl (2S,5R,6S,8S)-5-methyl-1-oxo-6-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydropyrrolizine-2-carboxylate (PubChem CID 102364695) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl (2S,5R,6S,8S)-5-methyl-1-oxo-6-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydropyrrolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R,6S,8S)-5-methyl-1-oxo-6-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydropyrrolizine-2-carboxylate
PubChem CID102364695
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl (2S,5R,6S,8S)-5-methyl-1-oxo-6-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydropyrrolizine-2-carboxylate
SMILESCCOC(=O)[C@H]1CN2[C@H](C)[C@@H](COCc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C19H25NO4/c1-3-24-19(22)16-10-20-13(2)15(9-17(20)18(16)21)12-23-11-14-7-5-4-6-8-14/h4-8,13,15-17H,3,9-12H2,1-2H3/t13-,15-,16+,17+/m1/s1
InChIKeyRSAMKRXTIBPOLM-SIXLDLHFSA-N
XLogP2.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S,5R,6S,8S)-5-methyl-1-oxo-6-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydropyrrolizine-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

1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate
CID 11024043
methyl (2R,3R,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15350321
methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15350322
benzyl (2S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate
CID 18607416
Benzyl hexahydro-1H-pyrrolizine-2-carboxylate
CID 20207877
1-(3'-Benzyloxy-n-octyl)-4-ethoxycarbonyl-2-(ethoxycarbonylmethyl)-pyrrolidin-3,5-dione
CID 20530967
Ethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxynonyl)pyrrolidine-3-carboxylate
CID 20563073
Ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dioxo-1-(3-phenylmethoxyoctyl)piperidine-4-carboxylate
CID 20563105
Ethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate
CID 20563118
Benzyl 2-(4-ethoxy-2,4-dioxobutyl)-4-methylpyrrolidine-1-carboxylate
CID 21922732
Ethyl b-oxo-1-Cbz-2-pyrrolidinepropanoate
CID 22308839
benzyl (8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate
CID 54008213

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R,6S,8S)-5-methyl-1-oxo-6-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydropyrrolizine-2-carboxylate?
The IUPAC name of ethyl (2S,5R,6S,8S)-5-methyl-1-oxo-6-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydropyrrolizine-2-carboxylate (CID 102364695) is ethyl (2S,5R,6S,8S)-5-methyl-1-oxo-6-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydropyrrolizine-2-carboxylate.
What is the SMILES notation for ethyl (2S,5R,6S,8S)-5-methyl-1-oxo-6-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydropyrrolizine-2-carboxylate?
The canonical SMILES for ethyl (2S,5R,6S,8S)-5-methyl-1-oxo-6-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydropyrrolizine-2-carboxylate is CCOC(=O)[C@H]1CN2[C@H](C)[C@@H](COCc3ccccc3)C[C@H]2C1=O.
What is the InChIKey of ethyl (2S,5R,6S,8S)-5-methyl-1-oxo-6-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydropyrrolizine-2-carboxylate?
The InChIKey is RSAMKRXTIBPOLM-SIXLDLHFSA-N. The full InChI is InChI=1S/C19H25NO4/c1-3-24-19(22)16-10-20-13(2)15(9-17(20)18(16)21)12-23-11-14-7-5-4-6-8-14/h4-8,13,15-17H,3,9-12H2,1-2H3/t13-,15-,16+,17+/m1/s1.
What are the key properties of ethyl (2S,5R,6S,8S)-5-methyl-1-oxo-6-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydropyrrolizine-2-carboxylate?
ethyl (2S,5R,6S,8S)-5-methyl-1-oxo-6-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydropyrrolizine-2-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R,6S,8S)-5-methyl-1-oxo-6-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydropyrrolizine-2-carboxylate is sourced from PubChem (CID 102364695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).