methyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate

C13H18ClO5P — CID 102381122

IUPACmethyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate
SMILESCOC(=O)[C@H](Cc1ccc(Cl)cc1)CP(=O)(OC)OC
InChIInChI=1S/C13H18ClO5P/c1-17-13(15)11(9-20(16,18-2)19-3)8-10-4-6-12(14)7-5-10/h4-7,11H,8-9H2,1-3H3/t11-/m1/s1
InChIKeyPXPCGQCXRLPFMJ-LLVKDONJSA-N
MW320.71 g/mol
LogP3.16
Rot. Bonds7

About methyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate

methyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate (PubChem CID 102381122) has the molecular formula C13H18ClO5P and a molecular weight of 320.71 g/mol. Its IUPAC name is methyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate
PubChem CID102381122
Molecular FormulaC13H18ClO5P
Molecular Weight320.71 g/mol
Exact Mass320.06
IUPAC Namemethyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate
SMILESCOC(=O)[C@H](Cc1ccc(Cl)cc1)CP(=O)(OC)OC
InChIInChI=1S/C13H18ClO5P/c1-17-13(15)11(9-20(16,18-2)19-3)8-10-4-6-12(14)7-5-10/h4-7,11H,8-9H2,1-3H3/t11-/m1/s1
InChIKeyPXPCGQCXRLPFMJ-LLVKDONJSA-N
XLogP3.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.71
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
methyl (2R)-2-[[[(2R)-2-bromopropanoyl]amino]methyl]-3-(4-chlorophenyl)propanoate
CID 97181684
1-[2,2-bis(dimethoxyphosphoryl)ethyl]-4-chlorobenzene
CID 10193691
methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate
CID 97291393
methyl 3-(4-chlorophenyl)-2-cyclopropylpropanoate
CID 170904406
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate
CID 58866289
N-[(1S)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethyl]acetamide
CID 101478082
bis(2-methoxyethyl) 2-[(4-chlorophenyl)methyl]pentanedioate
CID 58911479
3-(4-chlorophenyl)-N-methoxy-2-methylpropanamide
CID 110618089

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate?
The IUPAC name of methyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate (CID 102381122) is methyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate?
The canonical SMILES for methyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate is COC(=O)[C@H](Cc1ccc(Cl)cc1)CP(=O)(OC)OC.
What is the InChIKey of methyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate?
The InChIKey is PXPCGQCXRLPFMJ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18ClO5P/c1-17-13(15)11(9-20(16,18-2)19-3)8-10-4-6-12(14)7-5-10/h4-7,11H,8-9H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate?
methyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate has a molecular weight of 320.71 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate is sourced from PubChem (CID 102381122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).