ethyl (3R)-4-(5-methoxycarbonylpyridine-2-carbonyl)thiomorpholine-3-carboxylate

C15H18N2O5S — CID 51934224

IUPACethyl (3R)-4-(5-methoxycarbonylpyridine-2-carbonyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSCCN1C(=O)c1ccc(C(=O)OC)cn1
InChIInChI=1S/C15H18N2O5S/c1-3-22-15(20)12-9-23-7-6-17(12)13(18)11-5-4-10(8-16-11)14(19)21-2/h4-5,8,12H,3,6-7,9H2,1-2H3/t12-/m0/s1
InChIKeyWNNOVAHVCHULBI-LBPRGKRZSA-N
MW338.39 g/mol
LogP0.99
Rot. Bonds4

About ethyl (3R)-4-(5-methoxycarbonylpyridine-2-carbonyl)thiomorpholine-3-carboxylate

ethyl (3R)-4-(5-methoxycarbonylpyridine-2-carbonyl)thiomorpholine-3-carboxylate (PubChem CID 51934224) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is ethyl (3R)-4-(5-methoxycarbonylpyridine-2-carbonyl)thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-4-(5-methoxycarbonylpyridine-2-carbonyl)thiomorpholine-3-carboxylate
PubChem CID51934224
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Nameethyl (3R)-4-(5-methoxycarbonylpyridine-2-carbonyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSCCN1C(=O)c1ccc(C(=O)OC)cn1
InChIInChI=1S/C15H18N2O5S/c1-3-22-15(20)12-9-23-7-6-17(12)13(18)11-5-4-10(8-16-11)14(19)21-2/h4-5,8,12H,3,6-7,9H2,1-2H3/t12-/m0/s1
InChIKeyWNNOVAHVCHULBI-LBPRGKRZSA-N
XLogP0.99
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-(5-methoxycarbonylpyridine-2-carbonyl)thiomorpholine-3-carboxylate?
The IUPAC name of ethyl (3R)-4-(5-methoxycarbonylpyridine-2-carbonyl)thiomorpholine-3-carboxylate (CID 51934224) is ethyl (3R)-4-(5-methoxycarbonylpyridine-2-carbonyl)thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-4-(5-methoxycarbonylpyridine-2-carbonyl)thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl (3R)-4-(5-methoxycarbonylpyridine-2-carbonyl)thiomorpholine-3-carboxylate is CCOC(=O)[C@@H]1CSCCN1C(=O)c1ccc(C(=O)OC)cn1.
What is the InChIKey of ethyl (3R)-4-(5-methoxycarbonylpyridine-2-carbonyl)thiomorpholine-3-carboxylate?
The InChIKey is WNNOVAHVCHULBI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-3-22-15(20)12-9-23-7-6-17(12)13(18)11-5-4-10(8-16-11)14(19)21-2/h4-5,8,12H,3,6-7,9H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (3R)-4-(5-methoxycarbonylpyridine-2-carbonyl)thiomorpholine-3-carboxylate?
ethyl (3R)-4-(5-methoxycarbonylpyridine-2-carbonyl)thiomorpholine-3-carboxylate has a molecular weight of 338.39 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-(5-methoxycarbonylpyridine-2-carbonyl)thiomorpholine-3-carboxylate is sourced from PubChem (CID 51934224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).