ethyl (2R)-2-acetyloxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate

C18H19ClN2O5 — CID 140883199

IUPACethyl (2R)-2-acetyloxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1OCc1ccnc(Cl)n1)OC(C)=O
InChIInChI=1S/C18H19ClN2O5/c1-3-24-17(23)16(26-12(2)22)10-13-6-4-5-7-15(13)25-11-14-8-9-20-18(19)21-14/h4-9,16H,3,10-11H2,1-2H3/t16-/m1/s1
InChIKeyBQIPPHXRLITMLE-MRXNPFEDSA-N
MW378.81 g/mol
LogP2.75
Rot. Bonds8

About ethyl (2R)-2-acetyloxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate

ethyl (2R)-2-acetyloxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate (PubChem CID 140883199) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is ethyl (2R)-2-acetyloxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-acetyloxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate
PubChem CID140883199
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC Nameethyl (2R)-2-acetyloxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1OCc1ccnc(Cl)n1)OC(C)=O
InChIInChI=1S/C18H19ClN2O5/c1-3-24-17(23)16(26-12(2)22)10-13-6-4-5-7-15(13)25-11-14-8-9-20-18(19)21-14/h4-9,16H,3,10-11H2,1-2H3/t16-/m1/s1
InChIKeyBQIPPHXRLITMLE-MRXNPFEDSA-N
XLogP2.75
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate
CID 156720760
ethyl 2-acetyloxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoate
CID 175128653
(2-chloropyrimidin-4-yl)methyl acetate
CID 121394527
ethyl 2-acetyloxy-3-[2-(oxan-2-yloxy)phenyl]propanoate
CID 175083067
ethyl 2-butoxy-3-(2-phenylmethoxyphenyl)propanoate
CID 175236929
2-amino-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 135322262
ethyl 2-amino-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]propanoate
CID 170885305
ethyl 2-[2-(2-aminopropyl)phenoxy]pentanoate
CID 83049068
ethyl (2R)-2-[5-(3-chloro-4-hydroxy-2-methylphenyl)-6-(5-chlorothiophen-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
CID 175658676
2-amino-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 135340232
ethyl 2-(2-chloropyrimidin-4-yl)-2-methylpropanoate
CID 88573880
ethyl 3-phenyl-2-(2-phenylacetyl)oxypropanoate
CID 134972816

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetyloxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate?
The IUPAC name of ethyl (2R)-2-acetyloxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate (CID 140883199) is ethyl (2R)-2-acetyloxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-acetyloxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate?
The canonical SMILES for ethyl (2R)-2-acetyloxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate is CCOC(=O)[C@@H](Cc1ccccc1OCc1ccnc(Cl)n1)OC(C)=O.
What is the InChIKey of ethyl (2R)-2-acetyloxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate?
The InChIKey is BQIPPHXRLITMLE-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19ClN2O5/c1-3-24-17(23)16(26-12(2)22)10-13-6-4-5-7-15(13)25-11-14-8-9-20-18(19)21-14/h4-9,16H,3,10-11H2,1-2H3/t16-/m1/s1.
What are the key properties of ethyl (2R)-2-acetyloxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate?
ethyl (2R)-2-acetyloxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate has a molecular weight of 378.81 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetyloxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate is sourced from PubChem (CID 140883199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).