benzyl (3R,4S)-1-[(2S)-2-aminopropanoyl]-3-azido-4-butylpyrrolidine-3-carboxylate

C19H27N5O3 — CID 129088378

IUPACbenzyl (3R,4S)-1-[(2S)-2-aminopropanoyl]-3-azido-4-butylpyrrolidine-3-carboxylate
SMILESCCCC[C@H]1CN(C(=O)[C@H](C)N)C[C@@]1(N=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C19H27N5O3/c1-3-4-10-16-11-24(17(25)14(2)20)13-19(16,22-23-21)18(26)27-12-15-8-6-5-7-9-15/h5-9,14,16H,3-4,10-13,20H2,1-2H3/t14-,16-,19-/m0/s1
InChIKeySRPQGDJMTRYQNJ-QOKNQOGYSA-N
MW373.46 g/mol
LogP2.77
Rot. Bonds8

About benzyl (3R,4S)-1-[(2S)-2-aminopropanoyl]-3-azido-4-butylpyrrolidine-3-carboxylate

benzyl (3R,4S)-1-[(2S)-2-aminopropanoyl]-3-azido-4-butylpyrrolidine-3-carboxylate (PubChem CID 129088378) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is benzyl (3R,4S)-1-[(2S)-2-aminopropanoyl]-3-azido-4-butylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S)-1-[(2S)-2-aminopropanoyl]-3-azido-4-butylpyrrolidine-3-carboxylate
PubChem CID129088378
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Namebenzyl (3R,4S)-1-[(2S)-2-aminopropanoyl]-3-azido-4-butylpyrrolidine-3-carboxylate
SMILESCCCC[C@H]1CN(C(=O)[C@H](C)N)C[C@@]1(N=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C19H27N5O3/c1-3-4-10-16-11-24(17(25)14(2)20)13-19(16,22-23-21)18(26)27-12-15-8-6-5-7-9-15/h5-9,14,16H,3-4,10-13,20H2,1-2H3/t14-,16-,19-/m0/s1
InChIKeySRPQGDJMTRYQNJ-QOKNQOGYSA-N
XLogP2.77
TPSA121.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175775350
benzyl (4S)-3-azido-1-(2-phenylmethoxyethylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate
CID 155204849
trans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate
CID 167654559
benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175774895
benzyl 3-azido-3-phenylazetidine-1-carboxylate
CID 134985585
benzyl 8-[(2S)-2-aminopropanoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 97175447
benzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154998654
benzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate
CID 146282540
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl N-[1-(2-aminopropanoyl)piperidin-3-yl]carbamate
CID 77144045
benzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
CID 155761163
benzyl N-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-ethylcarbamate
CID 66566754

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-1-[(2S)-2-aminopropanoyl]-3-azido-4-butylpyrrolidine-3-carboxylate?
The IUPAC name of benzyl (3R,4S)-1-[(2S)-2-aminopropanoyl]-3-azido-4-butylpyrrolidine-3-carboxylate (CID 129088378) is benzyl (3R,4S)-1-[(2S)-2-aminopropanoyl]-3-azido-4-butylpyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl (3R,4S)-1-[(2S)-2-aminopropanoyl]-3-azido-4-butylpyrrolidine-3-carboxylate?
The canonical SMILES for benzyl (3R,4S)-1-[(2S)-2-aminopropanoyl]-3-azido-4-butylpyrrolidine-3-carboxylate is CCCC[C@H]1CN(C(=O)[C@H](C)N)C[C@@]1(N=[N+]=[N-])C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R,4S)-1-[(2S)-2-aminopropanoyl]-3-azido-4-butylpyrrolidine-3-carboxylate?
The InChIKey is SRPQGDJMTRYQNJ-QOKNQOGYSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-3-4-10-16-11-24(17(25)14(2)20)13-19(16,22-23-21)18(26)27-12-15-8-6-5-7-9-15/h5-9,14,16H,3-4,10-13,20H2,1-2H3/t14-,16-,19-/m0/s1.
What are the key properties of benzyl (3R,4S)-1-[(2S)-2-aminopropanoyl]-3-azido-4-butylpyrrolidine-3-carboxylate?
benzyl (3R,4S)-1-[(2S)-2-aminopropanoyl]-3-azido-4-butylpyrrolidine-3-carboxylate has a molecular weight of 373.46 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S)-1-[(2S)-2-aminopropanoyl]-3-azido-4-butylpyrrolidine-3-carboxylate is sourced from PubChem (CID 129088378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).