tert-butyl (2S)-3-methyl-2-[(3R)-3-(pyridine-4-carbonyl)morpholin-4-yl]butanoate

C19H28N2O4 — CID 178086870

IUPACtert-butyl (2S)-3-methyl-2-[(3R)-3-(pyridine-4-carbonyl)morpholin-4-yl]butanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N1CCOC[C@@H]1C(=O)c1ccncc1
InChIInChI=1S/C19H28N2O4/c1-13(2)16(18(23)25-19(3,4)5)21-10-11-24-12-15(21)17(22)14-6-8-20-9-7-14/h6-9,13,15-16H,10-12H2,1-5H3/t15-,16+/m1/s1
InChIKeyRKYFQDIITMKLHW-CVEARBPZSA-N
MW348.44 g/mol
LogP2.33
Rot. Bonds5

About tert-butyl (2S)-3-methyl-2-[(3R)-3-(pyridine-4-carbonyl)morpholin-4-yl]butanoate

tert-butyl (2S)-3-methyl-2-[(3R)-3-(pyridine-4-carbonyl)morpholin-4-yl]butanoate (PubChem CID 178086870) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[(3R)-3-(pyridine-4-carbonyl)morpholin-4-yl]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[(3R)-3-(pyridine-4-carbonyl)morpholin-4-yl]butanoate
PubChem CID178086870
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nametert-butyl (2S)-3-methyl-2-[(3R)-3-(pyridine-4-carbonyl)morpholin-4-yl]butanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N1CCOC[C@@H]1C(=O)c1ccncc1
InChIInChI=1S/C19H28N2O4/c1-13(2)16(18(23)25-19(3,4)5)21-10-11-24-12-15(21)17(22)14-6-8-20-9-7-14/h6-9,13,15-16H,10-12H2,1-5H3/t15-,16+/m1/s1
InChIKeyRKYFQDIITMKLHW-CVEARBPZSA-N
XLogP2.33
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[(3R)-3-(pyridine-4-carbonyl)morpholin-4-yl]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[(3R)-3-(pyridine-4-carbonyl)morpholin-4-yl]butanoate (CID 178086870) is tert-butyl (2S)-3-methyl-2-[(3R)-3-(pyridine-4-carbonyl)morpholin-4-yl]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[(3R)-3-(pyridine-4-carbonyl)morpholin-4-yl]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[(3R)-3-(pyridine-4-carbonyl)morpholin-4-yl]butanoate is CC(C)[C@@H](C(=O)OC(C)(C)C)N1CCOC[C@@H]1C(=O)c1ccncc1.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[(3R)-3-(pyridine-4-carbonyl)morpholin-4-yl]butanoate?
The InChIKey is RKYFQDIITMKLHW-CVEARBPZSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-13(2)16(18(23)25-19(3,4)5)21-10-11-24-12-15(21)17(22)14-6-8-20-9-7-14/h6-9,13,15-16H,10-12H2,1-5H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[(3R)-3-(pyridine-4-carbonyl)morpholin-4-yl]butanoate?
tert-butyl (2S)-3-methyl-2-[(3R)-3-(pyridine-4-carbonyl)morpholin-4-yl]butanoate has a molecular weight of 348.44 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[(3R)-3-(pyridine-4-carbonyl)morpholin-4-yl]butanoate is sourced from PubChem (CID 178086870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).