methyl (2S)-2-[[(1S,2R)-2-(2,5-dimethoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoate

C17H23NO5 — CID 125140826

IUPACmethyl (2S)-2-[[(1S,2R)-2-(2,5-dimethoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoate
SMILESCOC(=O)[C@H](C)N(C)C(=O)[C@H]1C[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C17H23NO5/c1-10(17(20)23-5)18(2)16(19)14-9-12(14)13-8-11(21-3)6-7-15(13)22-4/h6-8,10,12,14H,9H2,1-5H3/t10-,12-,14-/m0/s1
InChIKeyUEBPNRCCYSOHLF-JKOKRWQUSA-N
MW321.37 g/mol
LogP1.83
Rot. Bonds6

About methyl (2S)-2-[[(1S,2R)-2-(2,5-dimethoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoate

methyl (2S)-2-[[(1S,2R)-2-(2,5-dimethoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoate (PubChem CID 125140826) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl (2S)-2-[[(1S,2R)-2-(2,5-dimethoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1S,2R)-2-(2,5-dimethoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoate
PubChem CID125140826
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namemethyl (2S)-2-[[(1S,2R)-2-(2,5-dimethoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoate
SMILESCOC(=O)[C@H](C)N(C)C(=O)[C@H]1C[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C17H23NO5/c1-10(17(20)23-5)18(2)16(19)14-9-12(14)13-8-11(21-3)6-7-15(13)22-4/h6-8,10,12,14H,9H2,1-5H3/t10-,12-,14-/m0/s1
InChIKeyUEBPNRCCYSOHLF-JKOKRWQUSA-N
XLogP1.83
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(1S,2R)-2-(2,5-dimethoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoate with MolForge

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Related Compounds

2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
CID 119209130
trans-(1S,2S)-N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
CID 95302224
cis-(1S,2R)-2-(2,5-dimethoxyphenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcyclopropane-1-carboxamide
CID 99824978
(1R)-1-[(1R,2S)-2-(2,5-dimethoxyphenyl)cyclopropyl]ethanamine
CID 29079123
(1S)-1-[(1S,2R)-2-(2,5-dimethoxyphenyl)cyclopropyl]ethanol
CID 124552575
4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 63938447
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150576
4-(2,5-dimethoxyphenyl)-N-ethyl-1-(4-methoxybenzoyl)-N-methylpyrrolidine-3-carboxamide
CID 42681611
(3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150584
4-(2,5-dimethoxyphenyl)-1-(3-methylbutanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680732
2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 117041801
(2R)-2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 125041871

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1S,2R)-2-(2,5-dimethoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[[(1S,2R)-2-(2,5-dimethoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoate (CID 125140826) is methyl (2S)-2-[[(1S,2R)-2-(2,5-dimethoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(1S,2R)-2-(2,5-dimethoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(1S,2R)-2-(2,5-dimethoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoate is COC(=O)[C@H](C)N(C)C(=O)[C@H]1C[C@H]1c1cc(OC)ccc1OC.
What is the InChIKey of methyl (2S)-2-[[(1S,2R)-2-(2,5-dimethoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoate?
The InChIKey is UEBPNRCCYSOHLF-JKOKRWQUSA-N. The full InChI is InChI=1S/C17H23NO5/c1-10(17(20)23-5)18(2)16(19)14-9-12(14)13-8-11(21-3)6-7-15(13)22-4/h6-8,10,12,14H,9H2,1-5H3/t10-,12-,14-/m0/s1.
What are the key properties of methyl (2S)-2-[[(1S,2R)-2-(2,5-dimethoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoate?
methyl (2S)-2-[[(1S,2R)-2-(2,5-dimethoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoate has a molecular weight of 321.37 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1S,2R)-2-(2,5-dimethoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoate is sourced from PubChem (CID 125140826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).