[(1R)-1-(4-chlorophenyl)ethyl]-[2-[(2S)-2-methoxycarbonylthiomorpholin-4-yl]-2-oxoethyl]azanium

C16H22ClN2O3S+ — CID 8636886

IUPAC[(1R)-1-(4-chlorophenyl)ethyl]-[2-[(2S)-2-methoxycarbonylthiomorpholin-4-yl]-2-oxoethyl]azanium
SMILESCOC(=O)[C@@H]1CN(C(=O)C[NH2+][C@H](C)c2ccc(Cl)cc2)CCS1
InChIInChI=1S/C16H21ClN2O3S/c1-11(12-3-5-13(17)6-4-12)18-9-15(20)19-7-8-23-14(10-19)16(21)22-2/h3-6,11,14,18H,7-10H2,1-2H3/p+1/t11-,14+/m1/s1
InChIKeySZQMWKSWJAGXOG-RISCZKNCSA-O
MW357.88 g/mol
LogP1.08
Rot. Bonds5

About [(1R)-1-(4-chlorophenyl)ethyl]-[2-[(2S)-2-methoxycarbonylthiomorpholin-4-yl]-2-oxoethyl]azanium

[(1R)-1-(4-chlorophenyl)ethyl]-[2-[(2S)-2-methoxycarbonylthiomorpholin-4-yl]-2-oxoethyl]azanium (PubChem CID 8636886) has the molecular formula C16H22ClN2O3S+ and a molecular weight of 357.88 g/mol. Its IUPAC name is [(1R)-1-(4-chlorophenyl)ethyl]-[2-[(2S)-2-methoxycarbonylthiomorpholin-4-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(4-chlorophenyl)ethyl]-[2-[(2S)-2-methoxycarbonylthiomorpholin-4-yl]-2-oxoethyl]azanium
PubChem CID8636886
Molecular FormulaC16H22ClN2O3S+
Molecular Weight357.88 g/mol
Exact Mass357.10
IUPAC Name[(1R)-1-(4-chlorophenyl)ethyl]-[2-[(2S)-2-methoxycarbonylthiomorpholin-4-yl]-2-oxoethyl]azanium
SMILESCOC(=O)[C@@H]1CN(C(=O)C[NH2+][C@H](C)c2ccc(Cl)cc2)CCS1
InChIInChI=1S/C16H21ClN2O3S/c1-11(12-3-5-13(17)6-4-12)18-9-15(20)19-7-8-23-14(10-19)16(21)22-2/h3-6,11,14,18H,7-10H2,1-2H3/p+1/t11-,14+/m1/s1
InChIKeySZQMWKSWJAGXOG-RISCZKNCSA-O
XLogP1.08
TPSA63.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R)-1-(4-chlorophenyl)ethyl]-[2-[(2S)-2-methoxycarbonylthiomorpholin-4-yl]-2-oxoethyl]azanium with MolForge

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Related Compounds

[(1R)-1-(4-chlorophenyl)ethyl]-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium
CID 8635570
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
CID 8636822
methyl (2S)-4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]thiomorpholine-2-carboxylate
CID 8595552
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8636723
methyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate
CID 9272612
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]azanium
CID 9335122
methyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
CID 9233056
methyl (2R)-4-[(E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoyl]thiomorpholine-2-carboxylate
CID 9271275
methyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate
CID 9053878
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]azanium
CID 9335490
methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate
CID 112733616
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]azanium
CID 9336451

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-chlorophenyl)ethyl]-[2-[(2S)-2-methoxycarbonylthiomorpholin-4-yl]-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(4-chlorophenyl)ethyl]-[2-[(2S)-2-methoxycarbonylthiomorpholin-4-yl]-2-oxoethyl]azanium (CID 8636886) is [(1R)-1-(4-chlorophenyl)ethyl]-[2-[(2S)-2-methoxycarbonylthiomorpholin-4-yl]-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(4-chlorophenyl)ethyl]-[2-[(2S)-2-methoxycarbonylthiomorpholin-4-yl]-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(4-chlorophenyl)ethyl]-[2-[(2S)-2-methoxycarbonylthiomorpholin-4-yl]-2-oxoethyl]azanium is COC(=O)[C@@H]1CN(C(=O)C[NH2+][C@H](C)c2ccc(Cl)cc2)CCS1.
What is the InChIKey of [(1R)-1-(4-chlorophenyl)ethyl]-[2-[(2S)-2-methoxycarbonylthiomorpholin-4-yl]-2-oxoethyl]azanium?
The InChIKey is SZQMWKSWJAGXOG-RISCZKNCSA-O. The full InChI is InChI=1S/C16H21ClN2O3S/c1-11(12-3-5-13(17)6-4-12)18-9-15(20)19-7-8-23-14(10-19)16(21)22-2/h3-6,11,14,18H,7-10H2,1-2H3/p+1/t11-,14+/m1/s1.
What are the key properties of [(1R)-1-(4-chlorophenyl)ethyl]-[2-[(2S)-2-methoxycarbonylthiomorpholin-4-yl]-2-oxoethyl]azanium?
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[(2S)-2-methoxycarbonylthiomorpholin-4-yl]-2-oxoethyl]azanium has a molecular weight of 357.88 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-chlorophenyl)ethyl]-[2-[(2S)-2-methoxycarbonylthiomorpholin-4-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 8636886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).