tert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate

C21H29NO4 — CID 12042087

IUPACtert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate
SMILESC=C[C@H]1[C@H](COC(C)=O)C[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C21H29NO4/c1-6-18-17(14-25-15(2)23)12-19(20(24)26-21(3,4)5)22(18)13-16-10-8-7-9-11-16/h6-11,17-19H,1,12-14H2,2-5H3/t17-,18-,19+/m0/s1
InChIKeyGCFNNLRUVVYGQC-GBESFXJTSA-N
MW359.47 g/mol
LogP3.34
Rot. Bonds6

About tert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate

tert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate (PubChem CID 12042087) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate
PubChem CID12042087
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Nametert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate
SMILESC=C[C@H]1[C@H](COC(C)=O)C[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C21H29NO4/c1-6-18-17(14-25-15(2)23)12-19(20(24)26-21(3,4)5)22(18)13-16-10-8-7-9-11-16/h6-11,17-19H,1,12-14H2,2-5H3/t17-,18-,19+/m0/s1
InChIKeyGCFNNLRUVVYGQC-GBESFXJTSA-N
XLogP3.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 11415866
tert-butyl (4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate
CID 90987722
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
(2R,4S,5S)-1-benzyl-5-ethenylpyrrolidine-2,4-dicarboxylic acid
CID 152761596
[(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate
CID 12030471
(2R,3R,5R)-5-acetyl-1-benzyl-3-methylpyrrolidine-2-carbaldehyde
CID 59910953
benzyl (2R,4R,5S)-5-ethenyl-4-formyl-1-prop-2-enylpyrrolidine-2-carboxylate
CID 11208782
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
tert-butyl 1-benzyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3-carboxylate
CID 101156549
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate (CID 12042087) is tert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate is C=C[C@H]1[C@H](COC(C)=O)C[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate?
The InChIKey is GCFNNLRUVVYGQC-GBESFXJTSA-N. The full InChI is InChI=1S/C21H29NO4/c1-6-18-17(14-25-15(2)23)12-19(20(24)26-21(3,4)5)22(18)13-16-10-8-7-9-11-16/h6-11,17-19H,1,12-14H2,2-5H3/t17-,18-,19+/m0/s1.
What are the key properties of tert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate?
tert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 12042087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).