(2R,3R)-2,3-dihydroxybutanedioic acid;3-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one

C26H38N2O10 — CID 162340142

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;3-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CCOCC2)ccc1OC1CCN(C(C)C)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C22H32N2O4.C4H6O6/c1-17(2)23-10-8-19(9-11-23)28-20-6-4-18(16-21(20)26-3)5-7-22(25)24-12-14-27-15-13-24;5-1(3(7)8)2(6)4(9)10/h4-7,16-17,19H,8-15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyUKMBSPBAOMHITI-LREBCSMRSA-N
MW538.59 g/mol
LogP0.70
Rot. Bonds9

About (2R,3R)-2,3-dihydroxybutanedioic acid;3-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one

(2R,3R)-2,3-dihydroxybutanedioic acid;3-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 162340142) has the molecular formula C26H38N2O10 and a molecular weight of 538.59 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;3-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;3-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID162340142
Molecular FormulaC26H38N2O10
Molecular Weight538.59 g/mol
Exact Mass538.25
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;3-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CCOCC2)ccc1OC1CCN(C(C)C)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C22H32N2O4.C4H6O6/c1-17(2)23-10-8-19(9-11-23)28-20-6-4-18(16-21(20)26-3)5-7-22(25)24-12-14-27-15-13-24;5-1(3(7)8)2(6)4(9)10/h4-7,16-17,19H,8-15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyUKMBSPBAOMHITI-LREBCSMRSA-N
XLogP0.70
TPSA166.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R,3R)-2,3-dihydroxybutanedioic acid;3-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-3-methoxyphenyl]-1-morpholin-4-ylprop-2-en-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162306157
3-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 90042280
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
3-[3-bromo-4-[1-(cyclopropylmethyl)piperidin-4-yl]oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 118276091
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982
1-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 154775242
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one
CID 90565992
(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
(E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid
CID 95355313
[2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate
CID 108754214
4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoic acid
CID 117053796

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;3-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;3-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 162340142) is (2R,3R)-2,3-dihydroxybutanedioic acid;3-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;3-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;3-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one is COc1cc(C=CC(=O)N2CCOCC2)ccc1OC1CCN(C(C)C)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;3-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is UKMBSPBAOMHITI-LREBCSMRSA-N. The full InChI is InChI=1S/C22H32N2O4.C4H6O6/c1-17(2)23-10-8-19(9-11-23)28-20-6-4-18(16-21(20)26-3)5-7-22(25)24-12-14-27-15-13-24;5-1(3(7)8)2(6)4(9)10/h4-7,16-17,19H,8-15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;3-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one?
(2R,3R)-2,3-dihydroxybutanedioic acid;3-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 538.59 g/mol, XLogP of 0.70, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;3-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 162340142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).