dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate

C18H18ClNO4 — CID 804005

IUPACdimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H18ClNO4/c1-23-17(21)15(18(22)24-2)16(12-6-4-3-5-7-12)20-14-10-8-13(19)9-11-14/h3-11,15-16,20H,1-2H3/t16-/m0/s1
InChIKeyVIBGIMRFUFZVRA-INIZCTEOSA-N
MW347.80 g/mol
LogP3.46
Rot. Bonds6

About dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate

dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate (PubChem CID 804005) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate
PubChem CID804005
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Namedimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H18ClNO4/c1-23-17(21)15(18(22)24-2)16(12-6-4-3-5-7-12)20-14-10-8-13(19)9-11-14/h3-11,15-16,20H,1-2H3/t16-/m0/s1
InChIKeyVIBGIMRFUFZVRA-INIZCTEOSA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-chloroanilino)-3-phenylpropanoate
CID 27001668
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate
CID 16753203
methyl (2S)-2-(4-chloroanilino)propanoate
CID 18442844
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride
CID 70257960
dimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate
CID 11760819
methyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate
CID 132509763
tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate
CID 101435643
2-[anilino(phenyl)methyl]-3-oxobutanoic acid
CID 57120250
dimethyl 2-[(dimethylcarbamoylamino)-phenylmethyl]propanedioate
CID 10638513
methyl (2R,3S,4S,5S)-5-(4-chlorophenyl)-2,3-dihydroxy-5-(4-methoxyanilino)-4-methylpentanoate
CID 102178402

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate?
The IUPAC name of dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate (CID 804005) is dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](Nc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate?
The InChIKey is VIBGIMRFUFZVRA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-23-17(21)15(18(22)24-2)16(12-6-4-3-5-7-12)20-14-10-8-13(19)9-11-14/h3-11,15-16,20H,1-2H3/t16-/m0/s1.
What are the key properties of dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate?
dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate has a molecular weight of 347.80 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate is sourced from PubChem (CID 804005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).