benzyl (3R,4S)-3-amino-4-prop-2-enyl-1-sulfamoylpyrrolidine-3-carboxylate

C15H21N3O4S — CID 155204762

IUPACbenzyl (3R,4S)-3-amino-4-prop-2-enyl-1-sulfamoylpyrrolidine-3-carboxylate
SMILESC=CC[C@H]1CN(S(N)(=O)=O)C[C@@]1(N)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21N3O4S/c1-2-6-13-9-18(23(17,20)21)11-15(13,16)14(19)22-10-12-7-4-3-5-8-12/h2-5,7-8,13H,1,6,9-11,16H2,(H2,17,20,21)/t13-,15-/m0/s1
InChIKeyFQCXZIMRQQAGDU-ZFWWWQNUSA-N
MW339.42 g/mol
LogP0.14
Rot. Bonds6

About benzyl (3R,4S)-3-amino-4-prop-2-enyl-1-sulfamoylpyrrolidine-3-carboxylate

benzyl (3R,4S)-3-amino-4-prop-2-enyl-1-sulfamoylpyrrolidine-3-carboxylate (PubChem CID 155204762) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is benzyl (3R,4S)-3-amino-4-prop-2-enyl-1-sulfamoylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S)-3-amino-4-prop-2-enyl-1-sulfamoylpyrrolidine-3-carboxylate
PubChem CID155204762
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Namebenzyl (3R,4S)-3-amino-4-prop-2-enyl-1-sulfamoylpyrrolidine-3-carboxylate
SMILESC=CC[C@H]1CN(S(N)(=O)=O)C[C@@]1(N)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21N3O4S/c1-2-6-13-9-18(23(17,20)21)11-15(13,16)14(19)22-10-12-7-4-3-5-8-12/h2-5,7-8,13H,1,6,9-11,16H2,(H2,17,20,21)/t13-,15-/m0/s1
InChIKeyFQCXZIMRQQAGDU-ZFWWWQNUSA-N
XLogP0.14
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate
CID 166951895
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
benzyl 1-amino-2-ethylcyclopropane-1-carboxylate
CID 73121008
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-amino-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate
CID 175045706
benzyl but-3-enoate
CID 11019385
(4-methoxyphenyl)methyl (3S,4R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 163667713
benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
CID 58473027
benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
CID 102144017
benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 142882665

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-3-amino-4-prop-2-enyl-1-sulfamoylpyrrolidine-3-carboxylate?
The IUPAC name of benzyl (3R,4S)-3-amino-4-prop-2-enyl-1-sulfamoylpyrrolidine-3-carboxylate (CID 155204762) is benzyl (3R,4S)-3-amino-4-prop-2-enyl-1-sulfamoylpyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl (3R,4S)-3-amino-4-prop-2-enyl-1-sulfamoylpyrrolidine-3-carboxylate?
The canonical SMILES for benzyl (3R,4S)-3-amino-4-prop-2-enyl-1-sulfamoylpyrrolidine-3-carboxylate is C=CC[C@H]1CN(S(N)(=O)=O)C[C@@]1(N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R,4S)-3-amino-4-prop-2-enyl-1-sulfamoylpyrrolidine-3-carboxylate?
The InChIKey is FQCXZIMRQQAGDU-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-2-6-13-9-18(23(17,20)21)11-15(13,16)14(19)22-10-12-7-4-3-5-8-12/h2-5,7-8,13H,1,6,9-11,16H2,(H2,17,20,21)/t13-,15-/m0/s1.
What are the key properties of benzyl (3R,4S)-3-amino-4-prop-2-enyl-1-sulfamoylpyrrolidine-3-carboxylate?
benzyl (3R,4S)-3-amino-4-prop-2-enyl-1-sulfamoylpyrrolidine-3-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S)-3-amino-4-prop-2-enyl-1-sulfamoylpyrrolidine-3-carboxylate is sourced from PubChem (CID 155204762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).