tert-butyl (2S,5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate

C19H25NO4 — CID 11056641

IUPACtert-butyl (2S,5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate
SMILESCOC(=O)/C=C1\CC[C@@H](C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C19H25NO4/c1-19(2,3)24-18(22)16-11-10-15(12-17(21)23-4)20(16)13-14-8-6-5-7-9-14/h5-9,12,16H,10-11,13H2,1-4H3/b15-12+/t16-/m0/s1
InChIKeyKDXGNROWOXLFMD-STTHAQSSSA-N
MW331.41 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl (2S,5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate

tert-butyl (2S,5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate (PubChem CID 11056641) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is tert-butyl (2S,5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate
PubChem CID11056641
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nametert-butyl (2S,5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate
SMILESCOC(=O)/C=C1\CC[C@@H](C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C19H25NO4/c1-19(2,3)24-18(22)16-11-10-15(12-17(21)23-4)20(16)13-14-8-6-5-7-9-14/h5-9,12,16H,10-11,13H2,1-4H3/b15-12+/t16-/m0/s1
InChIKeyKDXGNROWOXLFMD-STTHAQSSSA-N
XLogP3.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (2S,5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)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

methyl (2R,5E)-1-benzyl-5-phenacylidenepyrrolidine-2-carboxylate
CID 11695711
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
methyl (2E)-2-[(5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-1-benzylpiperidin-2-ylidene]acetate
CID 10714503
methyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate
CID 10735265
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate
CID 171625967
methyl (2S)-1-benzyl-6-(nitromethylidene)piperidine-2-carboxylate
CID 91400636
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 11415866
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
3-O-tert-butyl 2-O-methyl (1R,2R,5S)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate;3-O-tert-butyl 2-O-methyl (1S,2S,5R)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate
CID 167557567

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate (CID 11056641) is tert-butyl (2S,5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate is COC(=O)/C=C1\CC[C@@H](C(=O)OC(C)(C)C)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (2S,5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate?
The InChIKey is KDXGNROWOXLFMD-STTHAQSSSA-N. The full InChI is InChI=1S/C19H25NO4/c1-19(2,3)24-18(22)16-11-10-15(12-17(21)23-4)20(16)13-14-8-6-5-7-9-14/h5-9,12,16H,10-11,13H2,1-4H3/b15-12+/t16-/m0/s1.
What are the key properties of tert-butyl (2S,5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate?
tert-butyl (2S,5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate is sourced from PubChem (CID 11056641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).