tert-butyl 3-(thiolan-3-ylmethylamino)propanoate

C12H23NO2S — CID 107166442

IUPACtert-butyl 3-(thiolan-3-ylmethylamino)propanoate
SMILESCC(C)(C)OC(=O)CCNCC1CCSC1
InChIInChI=1S/C12H23NO2S/c1-12(2,3)15-11(14)4-6-13-8-10-5-7-16-9-10/h10,13H,4-9H2,1-3H3
InChIKeyUTDHYHVMGUNAKN-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.06
Rot. Bonds5

About tert-butyl 3-(thiolan-3-ylmethylamino)propanoate

tert-butyl 3-(thiolan-3-ylmethylamino)propanoate (PubChem CID 107166442) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is tert-butyl 3-(thiolan-3-ylmethylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(thiolan-3-ylmethylamino)propanoate
PubChem CID107166442
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Nametert-butyl 3-(thiolan-3-ylmethylamino)propanoate
SMILESCC(C)(C)OC(=O)CCNCC1CCSC1
InChIInChI=1S/C12H23NO2S/c1-12(2,3)15-11(14)4-6-13-8-10-5-7-16-9-10/h10,13H,4-9H2,1-3H3
InChIKeyUTDHYHVMGUNAKN-UHFFFAOYSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.06
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

methyl 3-(thiolan-3-ylmethylamino)propanoate
CID 107131384
tert-butyl 3-[(2-methylcyclopentyl)methylamino]propanoate
CID 107419495
tert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate
CID 103244424
2-tert-butylsulfonyl-N-(thiolan-3-ylmethyl)ethanamine
CID 107166323
tert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate
CID 103252764
methyl 2,2-dimethyl-3-(thiolan-3-ylmethylamino)propanoate
CID 107167949
5-(thiolan-3-ylmethylamino)pentanoic acid
CID 107296968
tert-butyl N-[[1-(thiolan-3-ylmethylamino)cyclopentyl]methyl]carbamate
CID 107166287
N-butan-2-yl-3-(thiolan-3-ylmethylamino)propanamide
CID 107131903
3-methyl-N-(thiolan-3-ylmethyl)butan-1-amine
CID 107131174
1,3-bis(thietan-3-yl)propan-2-one;tert-butyl 2-(thietan-3-yl)acetate;methyl 2-(thietan-3-yl)acetate
CID 158219461
tert-butyl 3-(propylamino)propanoate;ethane
CID 143325364

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(thiolan-3-ylmethylamino)propanoate?
The IUPAC name of tert-butyl 3-(thiolan-3-ylmethylamino)propanoate (CID 107166442) is tert-butyl 3-(thiolan-3-ylmethylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(thiolan-3-ylmethylamino)propanoate?
The canonical SMILES for tert-butyl 3-(thiolan-3-ylmethylamino)propanoate is CC(C)(C)OC(=O)CCNCC1CCSC1.
What is the InChIKey of tert-butyl 3-(thiolan-3-ylmethylamino)propanoate?
The InChIKey is UTDHYHVMGUNAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-12(2,3)15-11(14)4-6-13-8-10-5-7-16-9-10/h10,13H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-(thiolan-3-ylmethylamino)propanoate?
tert-butyl 3-(thiolan-3-ylmethylamino)propanoate has a molecular weight of 245.39 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(thiolan-3-ylmethylamino)propanoate is sourced from PubChem (CID 107166442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).