tert-butyl (2S)-2-[(E)-3-(2-phenylmethoxyacetyl)oxyprop-1-enyl]pyrrolidine-1-carboxylate

C21H29NO5 — CID 11810891

IUPACtert-butyl (2S)-2-[(E)-3-(2-phenylmethoxyacetyl)oxyprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1/C=C/COC(=O)COCc1ccccc1
InChIInChI=1S/C21H29NO5/c1-21(2,3)27-20(24)22-13-7-11-18(22)12-8-14-26-19(23)16-25-15-17-9-5-4-6-10-17/h4-6,8-10,12,18H,7,11,13-16H2,1-3H3/b12-8+/t18-/m0/s1
InChIKeyGMKOLKJUJIZJAK-HCWHUNCVSA-N
MW375.47 g/mol
LogP3.70
Rot. Bonds7

About tert-butyl (2S)-2-[(E)-3-(2-phenylmethoxyacetyl)oxyprop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(E)-3-(2-phenylmethoxyacetyl)oxyprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 11810891) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E)-3-(2-phenylmethoxyacetyl)oxyprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E)-3-(2-phenylmethoxyacetyl)oxyprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID11810891
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Nametert-butyl (2S)-2-[(E)-3-(2-phenylmethoxyacetyl)oxyprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1/C=C/COC(=O)COCc1ccccc1
InChIInChI=1S/C21H29NO5/c1-21(2,3)27-20(24)22-13-7-11-18(22)12-8-14-26-19(23)16-25-15-17-9-5-4-6-10-17/h4-6,8-10,12,18H,7,11,13-16H2,1-3H3/b12-8+/t18-/m0/s1
InChIKeyGMKOLKJUJIZJAK-HCWHUNCVSA-N
XLogP3.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.70
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

(R)-Ethyl 2-((4'-(2-(2-Methylpyrrolidin-1-yl)ethyl)biphenyl-4-yl)methoxy)acetate
CID 78324475
2-Carboxymethoxymethyl-pyrrolidine-1-carboxylic acid benzyl ester
CID 23316617
1-Carbobenzoxy-1,2,3,6-tetrahydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 11290836
3-Benzyl 1-tert-butyl pyrrolidine-1,3-dicarboxylate
CID 12162212
2-((1-((Benzyloxy)carbonyl)piperidin-4-YL)oxy)acetic acid
CID 18919494
Benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 71306291
Tert-butyl 3-(benzyloxy)-4-oxopyrrolidine-1-carboxylate
CID 90159344
2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate
CID 7019799
(S)-(+)-4-benzyl-3-benzyloxyacetyl-2-oxazolidinone
CID 11001904
2-Oxazolidinone, 3-[(phenylmethoxy)acetyl]-4-(phenylmethyl)-, (4S)-
CID 10947332
1-Benzyl 2-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 86085
benzyl (2S)-2-(1-fluoroethenyl)pyrrolidine-1-carboxylate
CID 15284828

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E)-3-(2-phenylmethoxyacetyl)oxyprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E)-3-(2-phenylmethoxyacetyl)oxyprop-1-enyl]pyrrolidine-1-carboxylate (CID 11810891) is tert-butyl (2S)-2-[(E)-3-(2-phenylmethoxyacetyl)oxyprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E)-3-(2-phenylmethoxyacetyl)oxyprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E)-3-(2-phenylmethoxyacetyl)oxyprop-1-enyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1/C=C/COC(=O)COCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[(E)-3-(2-phenylmethoxyacetyl)oxyprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is GMKOLKJUJIZJAK-HCWHUNCVSA-N. The full InChI is InChI=1S/C21H29NO5/c1-21(2,3)27-20(24)22-13-7-11-18(22)12-8-14-26-19(23)16-25-15-17-9-5-4-6-10-17/h4-6,8-10,12,18H,7,11,13-16H2,1-3H3/b12-8+/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(E)-3-(2-phenylmethoxyacetyl)oxyprop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(E)-3-(2-phenylmethoxyacetyl)oxyprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E)-3-(2-phenylmethoxyacetyl)oxyprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11810891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).