ethyl (2R)-2-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylmethoxyethyl]but-3-enoate

C19H25NO5 — CID 101105016

IUPACethyl (2R)-2-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylmethoxyethyl]but-3-enoate
SMILESC=C[C@@H](C(=O)OCC)[C@H](OCc1ccccc1)C(=O)N1CCOCC1
InChIInChI=1S/C19H25NO5/c1-3-16(19(22)24-4-2)17(18(21)20-10-12-23-13-11-20)25-14-15-8-6-5-7-9-15/h3,5-9,16-17H,1,4,10-14H2,2H3/t16-,17+/m1/s1
InChIKeyQAQJDYXNCITOEG-SJORKVTESA-N
MW347.41 g/mol
LogP1.80
Rot. Bonds8

About ethyl (2R)-2-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylmethoxyethyl]but-3-enoate

ethyl (2R)-2-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylmethoxyethyl]but-3-enoate (PubChem CID 101105016) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl (2R)-2-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylmethoxyethyl]but-3-enoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylmethoxyethyl]but-3-enoate
PubChem CID101105016
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Nameethyl (2R)-2-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylmethoxyethyl]but-3-enoate
SMILESC=C[C@@H](C(=O)OCC)[C@H](OCc1ccccc1)C(=O)N1CCOCC1
InChIInChI=1S/C19H25NO5/c1-3-16(19(22)24-4-2)17(18(21)20-10-12-23-13-11-20)25-14-15-8-6-5-7-9-15/h3,5-9,16-17H,1,4,10-14H2,2H3/t16-,17+/m1/s1
InChIKeyQAQJDYXNCITOEG-SJORKVTESA-N
XLogP1.80
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2-((2R,3R)-3-(ethoxycarbonyl)oxirane-2-carbonyl)-2-isobutylhydrazinecarboxylate
CID 25243814
(2R,3S)-3-[(2S)-butan-2-yl]-4-oxo-N-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]oxetane-2-carboxamide
CID 90655062
Benzyl 1-(2-methoxy-2-oxoacetyl)piperidine-2-carboxylate
CID 9817974
Ethyl 1-[2-[3-(4-methylphenoxy)propanoyloxy]acetyl]piperidine-4-carboxylate
CID 2997984
Monomethyl auristatin E intermediate-9
CID 10249994
Benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 10449485
Phenylmethyl 2-acetyl-4-morpholinecarboxylate
CID 18354411
4-(Benzyloxy)-1-(tetrahydro-3-furanylcarbonyl)piperidine
CID 70751662
1-Benzyl 4-ethyl piperidine-1,4-dicarboxylate
CID 15289672
Ethyl 4-(3-((benzyloxy)methyl)piperidin-1-yl)-4-oxobutanoate
CID 49669928
8-O-benzyl 4-O-ethyl (3R,4S)-3-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate
CID 134786686
Benzyl 3-acetyloxypiperidine-1-carboxylate
CID 15251723

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylmethoxyethyl]but-3-enoate?
The IUPAC name of ethyl (2R)-2-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylmethoxyethyl]but-3-enoate (CID 101105016) is ethyl (2R)-2-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylmethoxyethyl]but-3-enoate.
What is the SMILES notation for ethyl (2R)-2-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylmethoxyethyl]but-3-enoate?
The canonical SMILES for ethyl (2R)-2-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylmethoxyethyl]but-3-enoate is C=C[C@@H](C(=O)OCC)[C@H](OCc1ccccc1)C(=O)N1CCOCC1.
What is the InChIKey of ethyl (2R)-2-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylmethoxyethyl]but-3-enoate?
The InChIKey is QAQJDYXNCITOEG-SJORKVTESA-N. The full InChI is InChI=1S/C19H25NO5/c1-3-16(19(22)24-4-2)17(18(21)20-10-12-23-13-11-20)25-14-15-8-6-5-7-9-15/h3,5-9,16-17H,1,4,10-14H2,2H3/t16-,17+/m1/s1.
What are the key properties of ethyl (2R)-2-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylmethoxyethyl]but-3-enoate?
ethyl (2R)-2-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylmethoxyethyl]but-3-enoate has a molecular weight of 347.41 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylmethoxyethyl]but-3-enoate is sourced from PubChem (CID 101105016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).