tert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate

C24H30N2O4 — CID 155391602

IUPACtert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OCc2ccccc2)C[C@]1(/C=N/O)Cc1ccccc1
InChIInChI=1S/C24H30N2O4/c1-23(2,3)30-22(27)26-16-21(29-17-20-12-8-5-9-13-20)15-24(26,18-25-28)14-19-10-6-4-7-11-19/h4-13,18,21,28H,14-17H2,1-3H3/b25-18+/t21-,24-/m0/s1
InChIKeyQNTJFAHSMKEQCD-FDKSATTRSA-N
MW410.51 g/mol
LogP4.65
Rot. Bonds6

About tert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 155391602) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID155391602
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Nametert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OCc2ccccc2)C[C@]1(/C=N/O)Cc1ccccc1
InChIInChI=1S/C24H30N2O4/c1-23(2,3)30-22(27)26-16-21(29-17-20-12-8-5-9-13-20)15-24(26,18-25-28)14-19-10-6-4-7-11-19/h4-13,18,21,28H,14-17H2,1-3H3/b25-18+/t21-,24-/m0/s1
InChIKeyQNTJFAHSMKEQCD-FDKSATTRSA-N
XLogP4.65
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4S)-2-benzyl-2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 155391049
(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 171098258
2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate
CID 152707496
tert-butyl (7R)-7-methyl-2-phenylmethoxy-8-oxa-5-azaspiro[3.5]nonane-5-carboxylate
CID 121282478
tert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 11953306
(2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 70052326
1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 101423756
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
(3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 11152265
tert-butyl 3-(2-hydroxypropan-2-yl)-5-phenylmethoxypiperidine-1-carboxylate
CID 156701929
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate (CID 155391602) is tert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](OCc2ccccc2)C[C@]1(/C=N/O)Cc1ccccc1.
What is the InChIKey of tert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is QNTJFAHSMKEQCD-FDKSATTRSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-23(2,3)30-22(27)26-16-21(29-17-20-12-8-5-9-13-20)15-24(26,18-25-28)14-19-10-6-4-7-11-19/h4-13,18,21,28H,14-17H2,1-3H3/b25-18+/t21-,24-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 410.51 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 155391602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).