methyl 3-(thiolan-3-ylmethylamino)propanoate

C9H17NO2S — CID 107131384

IUPACmethyl 3-(thiolan-3-ylmethylamino)propanoate
SMILESCOC(=O)CCNCC1CCSC1
InChIInChI=1S/C9H17NO2S/c1-12-9(11)2-4-10-6-8-3-5-13-7-8/h8,10H,2-7H2,1H3
InChIKeyLESNGMROSLWWDE-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.89
Rot. Bonds5

About methyl 3-(thiolan-3-ylmethylamino)propanoate

methyl 3-(thiolan-3-ylmethylamino)propanoate (PubChem CID 107131384) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is methyl 3-(thiolan-3-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(thiolan-3-ylmethylamino)propanoate
PubChem CID107131384
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Namemethyl 3-(thiolan-3-ylmethylamino)propanoate
SMILESCOC(=O)CCNCC1CCSC1
InChIInChI=1S/C9H17NO2S/c1-12-9(11)2-4-10-6-8-3-5-13-7-8/h8,10H,2-7H2,1H3
InChIKeyLESNGMROSLWWDE-UHFFFAOYSA-N
XLogP0.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(thiolan-3-ylmethylamino)propanoate
CID 107166442
5-(thiolan-3-ylmethylamino)pentanoic acid
CID 107296968
N-butan-2-yl-3-(thiolan-3-ylmethylamino)propanamide
CID 107131903
methyl 2,2-dimethyl-3-(thiolan-3-ylmethylamino)propanoate
CID 107167949
methyl 2-methyl-3-(thiolan-3-ylmethylamino)propanoate
CID 107295831
3-methyl-N-(thiolan-3-ylmethyl)butan-1-amine
CID 107131174
N'-hydroxy-3-(thiolan-3-ylmethylamino)propanimidamide
CID 107296459
1-cyclohexyl-N-(thiolan-3-ylmethyl)methanamine
CID 107131394
methyl 3-(aziridin-2-ylmethylamino)propanoate
CID 15556077
N-(thiolan-3-ylmethyl)butanamide
CID 107298413
2-tert-butylsulfonyl-N-(thiolan-3-ylmethyl)ethanamine
CID 107166323
2-(2-methylprop-2-enoxy)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132493

Frequently Asked Questions

What is the IUPAC name of methyl 3-(thiolan-3-ylmethylamino)propanoate?
The IUPAC name of methyl 3-(thiolan-3-ylmethylamino)propanoate (CID 107131384) is methyl 3-(thiolan-3-ylmethylamino)propanoate.
What is the SMILES notation for methyl 3-(thiolan-3-ylmethylamino)propanoate?
The canonical SMILES for methyl 3-(thiolan-3-ylmethylamino)propanoate is COC(=O)CCNCC1CCSC1.
What is the InChIKey of methyl 3-(thiolan-3-ylmethylamino)propanoate?
The InChIKey is LESNGMROSLWWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-12-9(11)2-4-10-6-8-3-5-13-7-8/h8,10H,2-7H2,1H3.
What are the key properties of methyl 3-(thiolan-3-ylmethylamino)propanoate?
methyl 3-(thiolan-3-ylmethylamino)propanoate has a molecular weight of 203.31 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(thiolan-3-ylmethylamino)propanoate is sourced from PubChem (CID 107131384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).