(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate

C19H24NO4- — CID 11885506

IUPAC(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C/C=C/c2ccccc2)C[C@H]1C(=O)[O-]
InChIInChI=1S/C19H25NO4/c1-19(2,3)24-18(23)20-13-15(12-16(20)17(21)22)11-7-10-14-8-5-4-6-9-14/h4-10,15-16H,11-13H2,1-3H3,(H,21,22)/p-1/b10-7+/t15-,16+/m1/s1
InChIKeyGUKHUCVSJCNYEV-ZHANPKHBSA-M
MW330.40 g/mol
LogP2.47
Rot. Bonds4

About (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate

(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate (PubChem CID 11885506) has the molecular formula C19H24NO4- and a molecular weight of 330.40 g/mol. Its IUPAC name is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate
PubChem CID11885506
Molecular FormulaC19H24NO4-
Molecular Weight330.40 g/mol
Exact Mass330.17
IUPAC Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C/C=C/c2ccccc2)C[C@H]1C(=O)[O-]
InChIInChI=1S/C19H25NO4/c1-19(2,3)24-18(23)20-13-15(12-16(20)17(21)22)11-7-10-14-8-5-4-6-9-14/h4-10,15-16H,11-13H2,1-3H3,(H,21,22)/p-1/b10-7+/t15-,16+/m1/s1
InChIKeyGUKHUCVSJCNYEV-ZHANPKHBSA-M
XLogP2.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2S,4R)-4-(3-phenylprop-2-enyl)pyrrolidine-1,2-dicarboxylate
CID 91542059
(2S,4R)-4-[(2-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 11885503
(2S,4R)-4-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 11885486
(2S,4R)-4-[(3-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 11885504
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 124633563
(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 26599271
2-O-benzyl 1-O-tert-butyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 163224854
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-(fluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 163225322
(2S,5S)-5-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 90085923
(5R)-5-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 154705485
(2S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86723602

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate (CID 11885506) is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H](C/C=C/c2ccccc2)C[C@H]1C(=O)[O-].
What is the InChIKey of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate?
The InChIKey is GUKHUCVSJCNYEV-ZHANPKHBSA-M. The full InChI is InChI=1S/C19H25NO4/c1-19(2,3)24-18(23)20-13-15(12-16(20)17(21)22)11-7-10-14-8-5-4-6-9-14/h4-10,15-16H,11-13H2,1-3H3,(H,21,22)/p-1/b10-7+/t15-,16+/m1/s1.
What are the key properties of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate?
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate has a molecular weight of 330.40 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11885506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).