tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate

C18H25NO4 — CID 170193477

IUPACtert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-13(20)16-10-15(22-12-14-8-6-5-7-9-14)11-19(16)17(21)23-18(2,3)4/h5-9,15-16H,10-12H2,1-4H3/t15-,16-/m0/s1
InChIKeyXLJDYGDMHGQVRV-HOTGVXAUSA-N
MW319.40 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 170193477) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID170193477
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-13(20)16-10-15(22-12-14-8-6-5-7-9-14)11-19(16)17(21)23-18(2,3)4/h5-9,15-16H,10-12H2,1-4H3/t15-,16-/m0/s1
InChIKeyXLJDYGDMHGQVRV-HOTGVXAUSA-N
XLogP3.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,4R)-2-(2-methoxyacetyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 67422874
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid
CID 20752373
(2R,4S)-4-[(4-fluorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 176761437
benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 70896396
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59979471
(2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid
CID 57486688
tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 156637438
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 159933465
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 14842658

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate (CID 170193477) is tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate is CC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is XLJDYGDMHGQVRV-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13(20)16-10-15(22-12-14-8-6-5-7-9-14)11-19(16)17(21)23-18(2,3)4/h5-9,15-16H,10-12H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 170193477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).