(2S,3R)-N-[(4-cyanophenyl)methyl]-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide

C23H23N3O4 — CID 134704100

IUPAC(2S,3R)-N-[(4-cyanophenyl)methyl]-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)NCc3ccc(C#N)cc3)OCC(=O)N2C2CC2)cc1
InChIInChI=1S/C23H23N3O4/c1-29-19-10-6-17(7-11-19)21-22(30-14-20(27)26(21)18-8-9-18)23(28)25-13-16-4-2-15(12-24)3-5-16/h2-7,10-11,18,21-22H,8-9,13-14H2,1H3,(H,25,28)/t21-,22+/m1/s1
InChIKeyGKPKIAKAUKTNRX-YADHBBJMSA-N
MW405.45 g/mol
LogP2.31
Rot. Bonds6

About (2S,3R)-N-[(4-cyanophenyl)methyl]-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide

(2S,3R)-N-[(4-cyanophenyl)methyl]-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide (PubChem CID 134704100) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is (2S,3R)-N-[(4-cyanophenyl)methyl]-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[(4-cyanophenyl)methyl]-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide
PubChem CID134704100
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name(2S,3R)-N-[(4-cyanophenyl)methyl]-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)NCc3ccc(C#N)cc3)OCC(=O)N2C2CC2)cc1
InChIInChI=1S/C23H23N3O4/c1-29-19-10-6-17(7-11-19)21-22(30-14-20(27)26(21)18-8-9-18)23(28)25-13-16-4-2-15(12-24)3-5-16/h2-7,10-11,18,21-22H,8-9,13-14H2,1H3,(H,25,28)/t21-,22+/m1/s1
InChIKeyGKPKIAKAUKTNRX-YADHBBJMSA-N
XLogP2.31
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(4-cyanophenyl)methyl]-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide?
The IUPAC name of (2S,3R)-N-[(4-cyanophenyl)methyl]-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide (CID 134704100) is (2S,3R)-N-[(4-cyanophenyl)methyl]-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-[(4-cyanophenyl)methyl]-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide?
The canonical SMILES for (2S,3R)-N-[(4-cyanophenyl)methyl]-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide is COc1ccc([C@@H]2[C@@H](C(=O)NCc3ccc(C#N)cc3)OCC(=O)N2C2CC2)cc1.
What is the InChIKey of (2S,3R)-N-[(4-cyanophenyl)methyl]-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide?
The InChIKey is GKPKIAKAUKTNRX-YADHBBJMSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-29-19-10-6-17(7-11-19)21-22(30-14-20(27)26(21)18-8-9-18)23(28)25-13-16-4-2-15(12-24)3-5-16/h2-7,10-11,18,21-22H,8-9,13-14H2,1H3,(H,25,28)/t21-,22+/m1/s1.
What are the key properties of (2S,3R)-N-[(4-cyanophenyl)methyl]-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide?
(2S,3R)-N-[(4-cyanophenyl)methyl]-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(4-cyanophenyl)methyl]-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide is sourced from PubChem (CID 134704100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).