tert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate

C20H27NO4 — CID 87793968

IUPACtert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate
SMILESC/C(=C\C1CCCN1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO4/c1-15(18(22)24-14-16-9-6-5-7-10-16)13-17-11-8-12-21(17)19(23)25-20(2,3)4/h5-7,9-10,13,17H,8,11-12,14H2,1-4H3/b15-13+
InChIKeyRMMYJNHQHGLVLS-FYWRMAATSA-N
MW345.44 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 87793968) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID87793968
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nametert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate
SMILESC/C(=C\C1CCCN1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO4/c1-15(18(22)24-14-16-9-6-5-7-10-16)13-17-11-8-12-21(17)19(23)25-20(2,3)4/h5-7,9-10,13,17H,8,11-12,14H2,1-4H3/b15-13+
InChIKeyRMMYJNHQHGLVLS-FYWRMAATSA-N
XLogP4.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 118937301
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate
CID 139725156
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
tert-butyl (2S)-2-[[methyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 168883355
tert-butyl (2S)-2-(2-methylprop-1-enyl)piperidine-1-carboxylate
CID 45276350
benzyl 2-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]piperidine-1-carboxylate
CID 142795719
tert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate
CID 58739361
tert-butyl 2-(1-formylpiperidin-4-yl)pyrrolidine-1-carboxylate;methoxymethylbenzene
CID 144898884

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate (CID 87793968) is tert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate is C/C(=C\C1CCCN1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is RMMYJNHQHGLVLS-FYWRMAATSA-N. The full InChI is InChI=1S/C20H27NO4/c1-15(18(22)24-14-16-9-6-5-7-10-16)13-17-11-8-12-21(17)19(23)25-20(2,3)4/h5-7,9-10,13,17H,8,11-12,14H2,1-4H3/b15-13+.
What are the key properties of tert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87793968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).