tert-butyl (3S)-3-(N'-hydroxycarbamimidoyl)thiomorpholine-4-carboxylate

C10H19N3O3S — CID 124522611

IUPACtert-butyl (3S)-3-(N'-hydroxycarbamimidoyl)thiomorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSC[C@@H]1C(N)=NO
InChIInChI=1S/C10H19N3O3S/c1-10(2,3)16-9(14)13-4-5-17-6-7(13)8(11)12-15/h7,15H,4-6H2,1-3H3,(H2,11,12)/t7-/m1/s1
InChIKeyBDPLXGJLXLGNIH-SSDOTTSWSA-N
MW261.35 g/mol
LogP1.09
Rot. Bonds1

About tert-butyl (3S)-3-(N'-hydroxycarbamimidoyl)thiomorpholine-4-carboxylate

tert-butyl (3S)-3-(N'-hydroxycarbamimidoyl)thiomorpholine-4-carboxylate (PubChem CID 124522611) has the molecular formula C10H19N3O3S and a molecular weight of 261.35 g/mol. Its IUPAC name is tert-butyl (3S)-3-(N'-hydroxycarbamimidoyl)thiomorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(N'-hydroxycarbamimidoyl)thiomorpholine-4-carboxylate
PubChem CID124522611
Molecular FormulaC10H19N3O3S
Molecular Weight261.35 g/mol
Exact Mass261.11
IUPAC Nametert-butyl (3S)-3-(N'-hydroxycarbamimidoyl)thiomorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSC[C@@H]1C(N)=NO
InChIInChI=1S/C10H19N3O3S/c1-10(2,3)16-9(14)13-4-5-17-6-7(13)8(11)12-15/h7,15H,4-6H2,1-3H3,(H2,11,12)/t7-/m1/s1
InChIKeyBDPLXGJLXLGNIH-SSDOTTSWSA-N
XLogP1.09
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate
CID 130131589
tert-butyl 3-[(E)-but-2-enoyl]thiomorpholine-4-carboxylate
CID 165466643
tert-butyl 3-butanoylthiomorpholine-4-carboxylate
CID 165468009
tert-butyl (3R)-3-cyclopropylthiomorpholine-4-carboxylate
CID 129379273
N'-hydroxy-2,2-dimethyl-3-(3-methylthiomorpholin-4-yl)-3-oxopropanimidamide
CID 77016248
N'-hydroxy-4-methylthiomorpholine-3-carboximidamide
CID 103594659
(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 688405
tert-butyl (2R)-2-(C-chloro-N-hydroxycarbonimidoyl)pyrrolidine-1-carboxylate
CID 89192007
tert-butyl 3-[2-[(2-chloroacetyl)amino]ethyl]thiomorpholine-4-carboxylate
CID 146098231
3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate
CID 85120063
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
N'-hydroxy-2-methyl-2-(3-methylthiomorpholine-4-carbonyl)butanimidamide
CID 114293022

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(N'-hydroxycarbamimidoyl)thiomorpholine-4-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(N'-hydroxycarbamimidoyl)thiomorpholine-4-carboxylate (CID 124522611) is tert-butyl (3S)-3-(N'-hydroxycarbamimidoyl)thiomorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(N'-hydroxycarbamimidoyl)thiomorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(N'-hydroxycarbamimidoyl)thiomorpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCSC[C@@H]1C(N)=NO.
What is the InChIKey of tert-butyl (3S)-3-(N'-hydroxycarbamimidoyl)thiomorpholine-4-carboxylate?
The InChIKey is BDPLXGJLXLGNIH-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H19N3O3S/c1-10(2,3)16-9(14)13-4-5-17-6-7(13)8(11)12-15/h7,15H,4-6H2,1-3H3,(H2,11,12)/t7-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(N'-hydroxycarbamimidoyl)thiomorpholine-4-carboxylate?
tert-butyl (3S)-3-(N'-hydroxycarbamimidoyl)thiomorpholine-4-carboxylate has a molecular weight of 261.35 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(N'-hydroxycarbamimidoyl)thiomorpholine-4-carboxylate is sourced from PubChem (CID 124522611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).