methyl (3S)-3-(3-chlorophenyl)-3-(4-methoxyanilino)propanoate

C17H18ClNO3 — CID 102577754

IUPACmethyl (3S)-3-(3-chlorophenyl)-3-(4-methoxyanilino)propanoate
SMILESCOC(=O)C[C@H](Nc1ccc(OC)cc1)c1cccc(Cl)c1
InChIInChI=1S/C17H18ClNO3/c1-21-15-8-6-14(7-9-15)19-16(11-17(20)22-2)12-4-3-5-13(18)10-12/h3-10,16,19H,11H2,1-2H3/t16-/m0/s1
InChIKeyQKBBZLXABHCLFK-INIZCTEOSA-N
MW319.79 g/mol
LogP4.06
Rot. Bonds6

About methyl (3S)-3-(3-chlorophenyl)-3-(4-methoxyanilino)propanoate

methyl (3S)-3-(3-chlorophenyl)-3-(4-methoxyanilino)propanoate (PubChem CID 102577754) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is methyl (3S)-3-(3-chlorophenyl)-3-(4-methoxyanilino)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-chlorophenyl)-3-(4-methoxyanilino)propanoate
PubChem CID102577754
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Namemethyl (3S)-3-(3-chlorophenyl)-3-(4-methoxyanilino)propanoate
SMILESCOC(=O)C[C@H](Nc1ccc(OC)cc1)c1cccc(Cl)c1
InChIInChI=1S/C17H18ClNO3/c1-21-15-8-6-14(7-9-15)19-16(11-17(20)22-2)12-4-3-5-13(18)10-12/h3-10,16,19H,11H2,1-2H3/t16-/m0/s1
InChIKeyQKBBZLXABHCLFK-INIZCTEOSA-N
XLogP4.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate
CID 102577757
methyl 3-anilino-3-(4-methoxyphenyl)propanoate
CID 146162562
2-(3-chlorophenyl)-2-(4-methoxyanilino)acetic acid
CID 60991192
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401
1-(4-bromophenyl)-3-(3-chloroanilino)-3-(4-methoxyphenyl)propan-1-one
CID 132592454
4-methoxy-N-[1-(3-methoxyphenyl)propyl]aniline
CID 46204143
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
4-[1-(3-chlorophenyl)propylamino]benzoic acid
CID 43321653
5-[1-(3-chlorophenyl)propylamino]-2-methoxyphenol
CID 43743809
(3R)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222888
(3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222887

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-chlorophenyl)-3-(4-methoxyanilino)propanoate?
The IUPAC name of methyl (3S)-3-(3-chlorophenyl)-3-(4-methoxyanilino)propanoate (CID 102577754) is methyl (3S)-3-(3-chlorophenyl)-3-(4-methoxyanilino)propanoate.
What is the SMILES notation for methyl (3S)-3-(3-chlorophenyl)-3-(4-methoxyanilino)propanoate?
The canonical SMILES for methyl (3S)-3-(3-chlorophenyl)-3-(4-methoxyanilino)propanoate is COC(=O)C[C@H](Nc1ccc(OC)cc1)c1cccc(Cl)c1.
What is the InChIKey of methyl (3S)-3-(3-chlorophenyl)-3-(4-methoxyanilino)propanoate?
The InChIKey is QKBBZLXABHCLFK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-21-15-8-6-14(7-9-15)19-16(11-17(20)22-2)12-4-3-5-13(18)10-12/h3-10,16,19H,11H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (3S)-3-(3-chlorophenyl)-3-(4-methoxyanilino)propanoate?
methyl (3S)-3-(3-chlorophenyl)-3-(4-methoxyanilino)propanoate has a molecular weight of 319.79 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3-chlorophenyl)-3-(4-methoxyanilino)propanoate is sourced from PubChem (CID 102577754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).