tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate

C21H28N2O5 — CID 11731844

IUPACtert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C#C[C@@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C21H28N2O5/c1-21(2,3)28-20(25)22-14-8-11-17(22)18(12-13-19(24)27-4)23(26)15-16-9-6-5-7-10-16/h5-7,9-10,17-18,26H,8,11,14-15H2,1-4H3/t17-,18-/m0/s1
InChIKeyYFEUPWMOQRCZNA-ROUUACIJSA-N
MW388.46 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate (PubChem CID 11731844) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate
PubChem CID11731844
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Nametert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C#C[C@@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C21H28N2O5/c1-21(2,3)28-20(25)22-14-8-11-17(22)18(12-13-19(24)27-4)23(26)15-16-9-6-5-7-10-16/h5-7,9-10,17-18,26H,8,11,14-15H2,1-4H3/t17-,18-/m0/s1
InChIKeyYFEUPWMOQRCZNA-ROUUACIJSA-N
XLogP2.82
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-benzyl-N-{2-[methoxy(methyl)carbamoyl]ethyl}carbamate
CID 44202092
tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate
CID 88041450
Tert-butyl 2-ethenyl-5-phenylpyrrolidine-1-carboxylate
CID 90383964
1-benzyl-3-(N-BOC-N-(2-fluoroethyl)amino)pyrrolidine
CID 19691421
tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)carbamate
CID 57164663
N2-tert-Butyloxycarbonyl-N2-(4-fluorobenzyl)-N1-methoxy-N1-methylglycinamide
CID 58857939
tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate
CID 68253698
Tert-butyl 3-[acetyl-[(4-fluorophenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 139795054
tert-butyl N-[(1S)-1-[(2R,5S)-5-(3-fluorophenyl)-1-prop-2-enylpyrrolidin-2-yl]ethyl]-N-methylcarbamate
CID 141700795
tert-butyl (2S,4S)-2-[[acetyl(benzyl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 141943931
tert-butyl (4S)-2-[[acetyl(benzyl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 141991087
tert-butyl (3S,4S)-3-[benzyl(methyl)amino]-4-fluoropyrrolidine-1-carboxylate
CID 168260771

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate (CID 11731844) is tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate is COC(=O)C#C[C@@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)N(O)Cc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate?
The InChIKey is YFEUPWMOQRCZNA-ROUUACIJSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-21(2,3)28-20(25)22-14-8-11-17(22)18(12-13-19(24)27-4)23(26)15-16-9-6-5-7-10-16/h5-7,9-10,17-18,26H,8,11,14-15H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11731844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).