methyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate;hydrochloride

C9H18ClNO4S — CID 45370674

IUPACmethyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate;hydrochloride
SMILESCOC(=O)CCCNC1CCS(=O)(=O)C1.Cl
InChIInChI=1S/C9H17NO4S.ClH/c1-14-9(11)3-2-5-10-8-4-6-15(12,13)7-8;/h8,10H,2-7H2,1H3;1H
InChIKeyBLPCVOGRSIYSBJ-UHFFFAOYSA-N
MW271.77 g/mol
LogP0.14
Rot. Bonds5

About methyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate;hydrochloride

methyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate;hydrochloride (PubChem CID 45370674) has the molecular formula C9H18ClNO4S and a molecular weight of 271.77 g/mol. Its IUPAC name is methyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate;hydrochloride
PubChem CID45370674
Molecular FormulaC9H18ClNO4S
Molecular Weight271.77 g/mol
Exact Mass271.06
IUPAC Namemethyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate;hydrochloride
SMILESCOC(=O)CCCNC1CCS(=O)(=O)C1.Cl
InChIInChI=1S/C9H17NO4S.ClH/c1-14-9(11)3-2-5-10-8-4-6-15(12,13)7-8;/h8,10H,2-7H2,1H3;1H
InChIKeyBLPCVOGRSIYSBJ-UHFFFAOYSA-N
XLogP0.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate;hydrochloride 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 4-[(1,1-dioxothiolan-3-yl)amino]butanoate;hydrochloride?
The IUPAC name of methyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate;hydrochloride (CID 45370674) is methyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate;hydrochloride.
What is the SMILES notation for methyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate;hydrochloride?
The canonical SMILES for methyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate;hydrochloride is COC(=O)CCCNC1CCS(=O)(=O)C1.Cl.
What is the InChIKey of methyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate;hydrochloride?
The InChIKey is BLPCVOGRSIYSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S.ClH/c1-14-9(11)3-2-5-10-8-4-6-15(12,13)7-8;/h8,10H,2-7H2,1H3;1H.
What are the key properties of methyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate;hydrochloride?
methyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate;hydrochloride has a molecular weight of 271.77 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate;hydrochloride is sourced from PubChem (CID 45370674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).