(3R,4S)-3-acetyl-3-azido-N,N-dimethyl-4-prop-2-enylpyrrolidine-1-sulfonamide

C11H19N5O3S — CID 158703608

IUPAC(3R,4S)-3-acetyl-3-azido-N,N-dimethyl-4-prop-2-enylpyrrolidine-1-sulfonamide
SMILESC=CC[C@H]1CN(S(=O)(=O)N(C)C)C[C@@]1(N=[N+]=[N-])C(C)=O
InChIInChI=1S/C11H19N5O3S/c1-5-6-10-7-16(20(18,19)15(3)4)8-11(10,9(2)17)13-14-12/h5,10H,1,6-8H2,2-4H3/t10-,11+/m0/s1
InChIKeyVHELMMUAPKCBFV-WDEREUQCSA-N
MW301.37 g/mol
LogP0.94
Rot. Bonds6

About (3R,4S)-3-acetyl-3-azido-N,N-dimethyl-4-prop-2-enylpyrrolidine-1-sulfonamide

(3R,4S)-3-acetyl-3-azido-N,N-dimethyl-4-prop-2-enylpyrrolidine-1-sulfonamide (PubChem CID 158703608) has the molecular formula C11H19N5O3S and a molecular weight of 301.37 g/mol. Its IUPAC name is (3R,4S)-3-acetyl-3-azido-N,N-dimethyl-4-prop-2-enylpyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3R,4S)-3-acetyl-3-azido-N,N-dimethyl-4-prop-2-enylpyrrolidine-1-sulfonamide
PubChem CID158703608
Molecular FormulaC11H19N5O3S
Molecular Weight301.37 g/mol
Exact Mass301.12
IUPAC Name(3R,4S)-3-acetyl-3-azido-N,N-dimethyl-4-prop-2-enylpyrrolidine-1-sulfonamide
SMILESC=CC[C@H]1CN(S(=O)(=O)N(C)C)C[C@@]1(N=[N+]=[N-])C(C)=O
InChIInChI=1S/C11H19N5O3S/c1-5-6-10-7-16(20(18,19)15(3)4)8-11(10,9(2)17)13-14-12/h5,10H,1,6-8H2,2-4H3/t10-,11+/m0/s1
InChIKeyVHELMMUAPKCBFV-WDEREUQCSA-N
XLogP0.94
TPSA106.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid
CID 129072489
[(1R)-1-phenylethyl] (3R,4S)-3-azido-1-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 164837590
[(1R)-1-phenylethyl] (3S,4R)-3-azido-1-(dibenzylcarbamoylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175775333
benzyl (4S)-3-azido-1-(2-phenylmethoxyethylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate
CID 155204849
benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175774895
3-(dimethylsulfamoyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 164647132
(3aR,4S,5S,6aR)-5-azido-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
CID 155761166
3-amino-4-[(4S)-3-azido-3-methyl-4-prop-2-enylpyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 155056419
[(1R)-1-phenylethyl] (3S,4R)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate
CID 155627409
trans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate
CID 167654559
N,N-dimethyl-4-(2-sulfamoylhex-5-enoyl)piperazine-1-sulfonamide
CID 130367551
N,N-dimethyl-4-prop-2-enoylpiperazine-1-sulfonamide
CID 60949795

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-acetyl-3-azido-N,N-dimethyl-4-prop-2-enylpyrrolidine-1-sulfonamide?
The IUPAC name of (3R,4S)-3-acetyl-3-azido-N,N-dimethyl-4-prop-2-enylpyrrolidine-1-sulfonamide (CID 158703608) is (3R,4S)-3-acetyl-3-azido-N,N-dimethyl-4-prop-2-enylpyrrolidine-1-sulfonamide.
What is the SMILES notation for (3R,4S)-3-acetyl-3-azido-N,N-dimethyl-4-prop-2-enylpyrrolidine-1-sulfonamide?
The canonical SMILES for (3R,4S)-3-acetyl-3-azido-N,N-dimethyl-4-prop-2-enylpyrrolidine-1-sulfonamide is C=CC[C@H]1CN(S(=O)(=O)N(C)C)C[C@@]1(N=[N+]=[N-])C(C)=O.
What is the InChIKey of (3R,4S)-3-acetyl-3-azido-N,N-dimethyl-4-prop-2-enylpyrrolidine-1-sulfonamide?
The InChIKey is VHELMMUAPKCBFV-WDEREUQCSA-N. The full InChI is InChI=1S/C11H19N5O3S/c1-5-6-10-7-16(20(18,19)15(3)4)8-11(10,9(2)17)13-14-12/h5,10H,1,6-8H2,2-4H3/t10-,11+/m0/s1.
What are the key properties of (3R,4S)-3-acetyl-3-azido-N,N-dimethyl-4-prop-2-enylpyrrolidine-1-sulfonamide?
(3R,4S)-3-acetyl-3-azido-N,N-dimethyl-4-prop-2-enylpyrrolidine-1-sulfonamide has a molecular weight of 301.37 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-acetyl-3-azido-N,N-dimethyl-4-prop-2-enylpyrrolidine-1-sulfonamide is sourced from PubChem (CID 158703608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).