methyl 2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]sulfonyl-propylamino]acetate

C13H21N3O5S — CID 97098691

IUPACmethyl 2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)S(=O)(=O)c1cnn([C@H]2CCOC2)c1
InChIInChI=1S/C13H21N3O5S/c1-3-5-15(9-13(17)20-2)22(18,19)12-7-14-16(8-12)11-4-6-21-10-11/h7-8,11H,3-6,9-10H2,1-2H3/t11-/m0/s1
InChIKeyUIEQZEXDQPDLJI-NSHDSACASA-N
MW331.39 g/mol
LogP0.42
Rot. Bonds7

About methyl 2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]sulfonyl-propylamino]acetate

methyl 2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]sulfonyl-propylamino]acetate (PubChem CID 97098691) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]sulfonyl-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]sulfonyl-propylamino]acetate
PubChem CID97098691
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Namemethyl 2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)S(=O)(=O)c1cnn([C@H]2CCOC2)c1
InChIInChI=1S/C13H21N3O5S/c1-3-5-15(9-13(17)20-2)22(18,19)12-7-14-16(8-12)11-4-6-21-10-11/h7-8,11H,3-6,9-10H2,1-2H3/t11-/m0/s1
InChIKeyUIEQZEXDQPDLJI-NSHDSACASA-N
XLogP0.42
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]sulfonyl-propylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]sulfonyl-propylamino]acetate?
The IUPAC name of methyl 2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]sulfonyl-propylamino]acetate (CID 97098691) is methyl 2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]sulfonyl-propylamino]acetate.
What is the SMILES notation for methyl 2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]sulfonyl-propylamino]acetate?
The canonical SMILES for methyl 2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]sulfonyl-propylamino]acetate is CCCN(CC(=O)OC)S(=O)(=O)c1cnn([C@H]2CCOC2)c1.
What is the InChIKey of methyl 2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]sulfonyl-propylamino]acetate?
The InChIKey is UIEQZEXDQPDLJI-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-3-5-15(9-13(17)20-2)22(18,19)12-7-14-16(8-12)11-4-6-21-10-11/h7-8,11H,3-6,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]sulfonyl-propylamino]acetate?
methyl 2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]sulfonyl-propylamino]acetate has a molecular weight of 331.39 g/mol, XLogP of 0.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]sulfonyl-propylamino]acetate is sourced from PubChem (CID 97098691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).