ethane;methyl (2S)-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate

C24H33NO4 — CID 144899366

IUPACethane;methyl (2S)-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate
SMILESCC.COC(=O)[C@@H](C)Cc1cccc(OCC2CC(c3ccnc(OC)c3)C2)c1
InChIInChI=1S/C22H27NO4.C2H6/c1-15(22(24)26-3)9-16-5-4-6-20(12-16)27-14-17-10-19(11-17)18-7-8-23-21(13-18)25-2;1-2/h4-8,12-13,15,17,19H,9-11,14H2,1-3H3;1-2H3/t15-,17?,19?;/m0./s1
InChIKeyZGBDEXUHJJVUPS-UJZXGOFUSA-N
MW399.53 g/mol
LogP5.04
Rot. Bonds8

About ethane;methyl (2S)-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate

ethane;methyl (2S)-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate (PubChem CID 144899366) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is ethane;methyl (2S)-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethane;methyl (2S)-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate
PubChem CID144899366
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Nameethane;methyl (2S)-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate
SMILESCC.COC(=O)[C@@H](C)Cc1cccc(OCC2CC(c3ccnc(OC)c3)C2)c1
InChIInChI=1S/C22H27NO4.C2H6/c1-15(22(24)26-3)9-16-5-4-6-20(12-16)27-14-17-10-19(11-17)18-7-8-23-21(13-18)25-2;1-2/h4-8,12-13,15,17,19H,9-11,14H2,1-3H3;1-2H3/t15-,17?,19?;/m0./s1
InChIKeyZGBDEXUHJJVUPS-UJZXGOFUSA-N
XLogP5.04
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;methyl (2S)-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate with MolForge

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Related Compounds

(2S,3R)-3-cyclopropyl-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118296116
methyl (2S)-3-(2-methoxy-4-pyridinyl)-2-methylpropanoate
CID 122545540
cyclopropane;2-methyl-3-[3-[(3-phenoxycyclobutyl)methoxy]phenyl]propanoic acid
CID 144899368
cyclopropane;3-[3-[[3-(2-methoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 144899354
methyl (2S,3R)-3-cyclopropyl-3-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate
CID 118301846
cyclopropane;2-methyl-3-[3-[[3-(2-methylpyrazol-3-yl)oxycyclobutyl]methoxy]phenyl]propanoic acid
CID 144899381
cyclopropane;methyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-2-methylpropanoate
CID 144899407
2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid
CID 144899336
cyclopropane;methyl 3-(3-hydroxyphenyl)-2-methylpropanoate
CID 144688794
1-[3-(cyclobutylmethoxy)phenyl]propan-2-amine
CID 65459309
methyl (2S,3R)-3-hydroxy-3-[3-[[2-[(3-methoxyphenyl)methyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoate
CID 163626619
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-4-pyridinyl)methyl]urea
CID 49480282

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2S)-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate?
The IUPAC name of ethane;methyl (2S)-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate (CID 144899366) is ethane;methyl (2S)-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate.
What is the SMILES notation for ethane;methyl (2S)-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate?
The canonical SMILES for ethane;methyl (2S)-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate is CC.COC(=O)[C@@H](C)Cc1cccc(OCC2CC(c3ccnc(OC)c3)C2)c1.
What is the InChIKey of ethane;methyl (2S)-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate?
The InChIKey is ZGBDEXUHJJVUPS-UJZXGOFUSA-N. The full InChI is InChI=1S/C22H27NO4.C2H6/c1-15(22(24)26-3)9-16-5-4-6-20(12-16)27-14-17-10-19(11-17)18-7-8-23-21(13-18)25-2;1-2/h4-8,12-13,15,17,19H,9-11,14H2,1-3H3;1-2H3/t15-,17?,19?;/m0./s1.
What are the key properties of ethane;methyl (2S)-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate?
ethane;methyl (2S)-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate has a molecular weight of 399.53 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2S)-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate is sourced from PubChem (CID 144899366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).