tert-butyl 3-[(thian-3-ylamino)methyl]morpholine-4-carboxylate

C15H28N2O3S — CID 107249529

IUPACtert-butyl 3-[(thian-3-ylamino)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1CNC1CCCSC1
InChIInChI=1S/C15H28N2O3S/c1-15(2,3)20-14(18)17-6-7-19-10-13(17)9-16-12-5-4-8-21-11-12/h12-13,16H,4-11H2,1-3H3
InChIKeyCCLDKUAJUFZEBV-UHFFFAOYSA-N
MW316.47 g/mol
LogP2.11
Rot. Bonds3

About tert-butyl 3-[(thian-3-ylamino)methyl]morpholine-4-carboxylate

tert-butyl 3-[(thian-3-ylamino)methyl]morpholine-4-carboxylate (PubChem CID 107249529) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is tert-butyl 3-[(thian-3-ylamino)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(thian-3-ylamino)methyl]morpholine-4-carboxylate
PubChem CID107249529
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Nametert-butyl 3-[(thian-3-ylamino)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1CNC1CCCSC1
InChIInChI=1S/C15H28N2O3S/c1-15(2,3)20-14(18)17-6-7-19-10-13(17)9-16-12-5-4-8-21-11-12/h12-13,16H,4-11H2,1-3H3
InChIKeyCCLDKUAJUFZEBV-UHFFFAOYSA-N
XLogP2.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(thian-3-ylamino)methyl]morpholine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 3-[[(3-aminocyclopentyl)amino]methyl]morpholine-4-carboxylate
CID 107249666
tert-butyl 3-[[(3,3-dimethylcyclopentyl)amino]methyl]morpholine-4-carboxylate
CID 107249543
tert-butyl 3-[(dicyclopropylmethylamino)methyl]morpholine-4-carboxylate
CID 107249604
tert-butyl 2-[(oxetan-3-ylamino)methyl]piperidine-1-carboxylate
CID 103874776
tert-butyl (3S)-3-ethylmorpholine-4-carboxylate
CID 135215862
tert-butyl 2-[(cyclooctylamino)methyl]pyrrolidine-1-carboxylate
CID 106636324
tert-butyl 3-[(piperidin-3-ylmethylamino)methyl]morpholine-4-carboxylate
CID 107249542
tert-butyl (3S)-3-(aminomethyl)morpholine-4-carboxylate;hydrochloride
CID 84819306
tert-butyl 3-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107249570
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid
CID 53425042
tert-butyl (3R)-3-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]morpholine-4-carboxylate
CID 171675241
tert-butyl 3-(benzamidomethyl)morpholine-4-carboxylate
CID 135183986

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(thian-3-ylamino)methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[(thian-3-ylamino)methyl]morpholine-4-carboxylate (CID 107249529) is tert-butyl 3-[(thian-3-ylamino)methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[(thian-3-ylamino)methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[(thian-3-ylamino)methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC1CNC1CCCSC1.
What is the InChIKey of tert-butyl 3-[(thian-3-ylamino)methyl]morpholine-4-carboxylate?
The InChIKey is CCLDKUAJUFZEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-15(2,3)20-14(18)17-6-7-19-10-13(17)9-16-12-5-4-8-21-11-12/h12-13,16H,4-11H2,1-3H3.
What are the key properties of tert-butyl 3-[(thian-3-ylamino)methyl]morpholine-4-carboxylate?
tert-butyl 3-[(thian-3-ylamino)methyl]morpholine-4-carboxylate has a molecular weight of 316.47 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(thian-3-ylamino)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 107249529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).