dimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate

C15H18O7 — CID 11381321

IUPACdimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate
SMILESCOC(=O)c1ccc(C[C@H](C(=O)OC)[C@@H](O)C(=O)OC)cc1
InChIInChI=1S/C15H18O7/c1-20-13(17)10-6-4-9(5-7-10)8-11(14(18)21-2)12(16)15(19)22-3/h4-7,11-12,16H,8H2,1-3H3/t11-,12+/m0/s1
InChIKeyMOSFKCJZYIGEMY-NWDGAFQWSA-N
MW310.30 g/mol
LogP0.34
Rot. Bonds6

About dimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate

dimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate (PubChem CID 11381321) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is dimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate.

Molecular Properties

Compound Namedimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate
PubChem CID11381321
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Namedimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate
SMILESCOC(=O)c1ccc(C[C@H](C(=O)OC)[C@@H](O)C(=O)OC)cc1
InChIInChI=1S/C15H18O7/c1-20-13(17)10-6-4-9(5-7-10)8-11(14(18)21-2)12(16)15(19)22-3/h4-7,11-12,16H,8H2,1-3H3/t11-,12+/m0/s1
InChIKeyMOSFKCJZYIGEMY-NWDGAFQWSA-N
XLogP0.34
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S,3R)-2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methyl]butanedioate
CID 59432804
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
methyl 4-(2-methoxypropyl)benzoate
CID 57294671
2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
CID 150848084
methyl 4-(2-methyl-3-oxopropyl)benzoate
CID 71336358
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate
CID 14121889
methyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate
CID 67666844
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate?
The IUPAC name of dimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate (CID 11381321) is dimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate.
What is the SMILES notation for dimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate?
The canonical SMILES for dimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate is COC(=O)c1ccc(C[C@H](C(=O)OC)[C@@H](O)C(=O)OC)cc1.
What is the InChIKey of dimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate?
The InChIKey is MOSFKCJZYIGEMY-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H18O7/c1-20-13(17)10-6-4-9(5-7-10)8-11(14(18)21-2)12(16)15(19)22-3/h4-7,11-12,16H,8H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of dimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate?
dimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate has a molecular weight of 310.30 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate is sourced from PubChem (CID 11381321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).