(3S)-N-(4-acetamido-3-methoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]morpholine-4-carboxamide

C22H27N3O5 — CID 97058385

IUPAC(3S)-N-(4-acetamido-3-methoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]morpholine-4-carboxamide
SMILESCOc1cc(NC(=O)N2CCOC[C@@H]2C[C@@H](O)c2ccccc2)ccc1NC(C)=O
InChIInChI=1S/C22H27N3O5/c1-15(26)23-19-9-8-17(12-21(19)29-2)24-22(28)25-10-11-30-14-18(25)13-20(27)16-6-4-3-5-7-16/h3-9,12,18,20,27H,10-11,13-14H2,1-2H3,(H,23,26)(H,24,28)/t18-,20+/m0/s1
InChIKeyULRBFXUBDMRXKR-AZUAARDMSA-N
MW413.47 g/mol
LogP3.01
Rot. Bonds6

About (3S)-N-(4-acetamido-3-methoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]morpholine-4-carboxamide

(3S)-N-(4-acetamido-3-methoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]morpholine-4-carboxamide (PubChem CID 97058385) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is (3S)-N-(4-acetamido-3-methoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]morpholine-4-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-acetamido-3-methoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]morpholine-4-carboxamide
PubChem CID97058385
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name(3S)-N-(4-acetamido-3-methoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]morpholine-4-carboxamide
SMILESCOc1cc(NC(=O)N2CCOC[C@@H]2C[C@@H](O)c2ccccc2)ccc1NC(C)=O
InChIInChI=1S/C22H27N3O5/c1-15(26)23-19-9-8-17(12-21(19)29-2)24-22(28)25-10-11-30-14-18(25)13-20(27)16-6-4-3-5-7-16/h3-9,12,18,20,27H,10-11,13-14H2,1-2H3,(H,23,26)(H,24,28)/t18-,20+/m0/s1
InChIKeyULRBFXUBDMRXKR-AZUAARDMSA-N
XLogP3.01
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(4-cyclopentyloxyphenyl)-3-[(2S)-2-hydroxy-2-phenylethyl]morpholine-4-carboxamide
CID 97014789
(3S)-3-[(2S)-2-hydroxy-2-phenylethyl]-N-[2-(N-methylanilino)phenyl]morpholine-4-carboxamide
CID 97061516
N-(2-cyclopropylethyl)-3-(2-hydroxy-2-phenylethyl)morpholine-4-carboxamide
CID 109499752
(3S)-3-(2-methylpropyl)-N-phenylmorpholine-4-carboxamide
CID 95904890
(3R)-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-(3-methoxyphenyl)morpholine-4-carboxamide
CID 96535639
1-[3-(2-hydroxy-2-phenylethyl)morpholin-4-yl]prop-2-en-1-one
CID 166406225
N-[(1-cyclopropylcyclopropyl)methyl]-3-(2-hydroxy-2-phenylethyl)morpholine-4-carboxamide
CID 109499793
(3S)-N-(3-fluoro-4-methylsulfanylphenyl)-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]morpholine-4-carboxamide
CID 96535699
(3S)-N-(furan-2-ylmethyl)-3-[(2S)-2-hydroxy-2-phenylethyl]morpholine-4-carboxamide
CID 97014787
(3S)-N-(2-methoxydibenzofuran-3-yl)-3-(2-methylpropyl)morpholine-4-carboxamide
CID 96546401
(3R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(2R)-2-hydroxy-2-phenylethyl]morpholine-4-carboxamide
CID 96997622
N-(4-acetamido-3-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 56505439

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-acetamido-3-methoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]morpholine-4-carboxamide?
The IUPAC name of (3S)-N-(4-acetamido-3-methoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]morpholine-4-carboxamide (CID 97058385) is (3S)-N-(4-acetamido-3-methoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]morpholine-4-carboxamide.
What is the SMILES notation for (3S)-N-(4-acetamido-3-methoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]morpholine-4-carboxamide?
The canonical SMILES for (3S)-N-(4-acetamido-3-methoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]morpholine-4-carboxamide is COc1cc(NC(=O)N2CCOC[C@@H]2C[C@@H](O)c2ccccc2)ccc1NC(C)=O.
What is the InChIKey of (3S)-N-(4-acetamido-3-methoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]morpholine-4-carboxamide?
The InChIKey is ULRBFXUBDMRXKR-AZUAARDMSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-15(26)23-19-9-8-17(12-21(19)29-2)24-22(28)25-10-11-30-14-18(25)13-20(27)16-6-4-3-5-7-16/h3-9,12,18,20,27H,10-11,13-14H2,1-2H3,(H,23,26)(H,24,28)/t18-,20+/m0/s1.
What are the key properties of (3S)-N-(4-acetamido-3-methoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]morpholine-4-carboxamide?
(3S)-N-(4-acetamido-3-methoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]morpholine-4-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-acetamido-3-methoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]morpholine-4-carboxamide is sourced from PubChem (CID 97058385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).