1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate

C20H28N2O5 — CID 58530036

IUPAC1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)[C@@H]1C[C@@H](NOCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O5/c1-5-11-25-18(23)17-12-16(13-22(17)19(24)27-20(2,3)4)21-26-14-15-9-7-6-8-10-15/h5-10,16-17,21H,1,11-14H2,2-4H3/t16-,17+/m1/s1
InChIKeyOJGXVZXSDFOHEQ-SJORKVTESA-N
MW376.45 g/mol
LogP2.82
Rot. Bonds7

About 1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate (PubChem CID 58530036) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate
PubChem CID58530036
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)[C@@H]1C[C@@H](NOCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O5/c1-5-11-25-18(23)17-12-16(13-22(17)19(24)27-20(2,3)4)21-26-14-15-9-7-6-8-10-15/h5-10,16-17,21H,1,11-14H2,2-4H3/t16-,17+/m1/s1
InChIKeyOJGXVZXSDFOHEQ-SJORKVTESA-N
XLogP2.82
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
2-O-benzyl 1-O-tert-butyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 163224854
1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 59123157
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-(fluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 163225322
1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate
CID 131749608
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate
CID 154695968
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 58303419
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
CID 143708542
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-(3-phenylprop-2-enyl)pyrrolidine-1,2-dicarboxylate
CID 91542059
2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate
CID 170539644
3-[[[(3R,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 175081886

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate (CID 58530036) is 1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate is C=CCOC(=O)[C@@H]1C[C@@H](NOCc2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate?
The InChIKey is OJGXVZXSDFOHEQ-SJORKVTESA-N. The full InChI is InChI=1S/C20H28N2O5/c1-5-11-25-18(23)17-12-16(13-22(17)19(24)27-20(2,3)4)21-26-14-15-9-7-6-8-10-15/h5-10,16-17,21H,1,11-14H2,2-4H3/t16-,17+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate has a molecular weight of 376.45 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58530036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).