tert-butyl 3-[2-[(2-chloroacetyl)amino]ethyl]thiomorpholine-4-carboxylate

C13H23ClN2O3S — CID 146098231

IUPACtert-butyl 3-[2-[(2-chloroacetyl)amino]ethyl]thiomorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSCC1CCNC(=O)CCl
InChIInChI=1S/C13H23ClN2O3S/c1-13(2,3)19-12(18)16-6-7-20-9-10(16)4-5-15-11(17)8-14/h10H,4-9H2,1-3H3,(H,15,17)
InChIKeyNVQBJAQLNIQUCT-UHFFFAOYSA-N
MW322.86 g/mol
LogP2.08
Rot. Bonds4

About tert-butyl 3-[2-[(2-chloroacetyl)amino]ethyl]thiomorpholine-4-carboxylate

tert-butyl 3-[2-[(2-chloroacetyl)amino]ethyl]thiomorpholine-4-carboxylate (PubChem CID 146098231) has the molecular formula C13H23ClN2O3S and a molecular weight of 322.86 g/mol. Its IUPAC name is tert-butyl 3-[2-[(2-chloroacetyl)amino]ethyl]thiomorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(2-chloroacetyl)amino]ethyl]thiomorpholine-4-carboxylate
PubChem CID146098231
Molecular FormulaC13H23ClN2O3S
Molecular Weight322.86 g/mol
Exact Mass322.11
IUPAC Nametert-butyl 3-[2-[(2-chloroacetyl)amino]ethyl]thiomorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSCC1CCNC(=O)CCl
InChIInChI=1S/C13H23ClN2O3S/c1-13(2,3)19-12(18)16-6-7-20-9-10(16)4-5-15-11(17)8-14/h10H,4-9H2,1-3H3,(H,15,17)
InChIKeyNVQBJAQLNIQUCT-UHFFFAOYSA-N
XLogP2.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 59215816
tert-butyl 3-butanoylthiomorpholine-4-carboxylate
CID 165468009
tert-butyl (3R)-3-cyclopropylthiomorpholine-4-carboxylate
CID 129379273
tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate
CID 58574825
tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327
tert-butyl (3S)-3-(N'-hydroxycarbamimidoyl)thiomorpholine-4-carboxylate
CID 124522611
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
tert-butyl 3-[(E)-but-2-enoyl]thiomorpholine-4-carboxylate
CID 165466643
tert-butyl (4S)-4-(aminomethyl)-1,3-thiazolidine-3-carboxylate
CID 7145120
[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]methylazanium
CID 11885467
tert-butyl (2R)-2-(2-hydroxyethyl)azetidine-1-carboxylate
CID 58617998

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(2-chloroacetyl)amino]ethyl]thiomorpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(2-chloroacetyl)amino]ethyl]thiomorpholine-4-carboxylate (CID 146098231) is tert-butyl 3-[2-[(2-chloroacetyl)amino]ethyl]thiomorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(2-chloroacetyl)amino]ethyl]thiomorpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(2-chloroacetyl)amino]ethyl]thiomorpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCSCC1CCNC(=O)CCl.
What is the InChIKey of tert-butyl 3-[2-[(2-chloroacetyl)amino]ethyl]thiomorpholine-4-carboxylate?
The InChIKey is NVQBJAQLNIQUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O3S/c1-13(2,3)19-12(18)16-6-7-20-9-10(16)4-5-15-11(17)8-14/h10H,4-9H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl 3-[2-[(2-chloroacetyl)amino]ethyl]thiomorpholine-4-carboxylate?
tert-butyl 3-[2-[(2-chloroacetyl)amino]ethyl]thiomorpholine-4-carboxylate has a molecular weight of 322.86 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(2-chloroacetyl)amino]ethyl]thiomorpholine-4-carboxylate is sourced from PubChem (CID 146098231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).