(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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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).