methyl (2R)-3-cyano-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate

C14H18N2O3 — CID 100979814

IUPACmethyl (2R)-3-cyano-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
SMILESCOC(=O)[C@@](C)(CC#N)NCc1ccc(OC)cc1
InChIInChI=1S/C14H18N2O3/c1-14(8-9-15,13(17)19-3)16-10-11-4-6-12(18-2)7-5-11/h4-7,16H,8,10H2,1-3H3/t14-/m1/s1
InChIKeyRAQZIQOOOQFINV-CQSZACIVSA-N
MW262.31 g/mol
LogP1.63
Rot. Bonds6

About methyl (2R)-3-cyano-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate

methyl (2R)-3-cyano-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate (PubChem CID 100979814) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl (2R)-3-cyano-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-cyano-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
PubChem CID100979814
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl (2R)-3-cyano-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
SMILESCOC(=O)[C@@](C)(CC#N)NCc1ccc(OC)cc1
InChIInChI=1S/C14H18N2O3/c1-14(8-9-15,13(17)19-3)16-10-11-4-6-12(18-2)7-5-11/h4-7,16H,8,10H2,1-3H3/t14-/m1/s1
InChIKeyRAQZIQOOOQFINV-CQSZACIVSA-N
XLogP1.63
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-3-fluoro-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 100979816
2-[(4-methoxyphenyl)methylamino]-2-methylpentanoic acid
CID 43619594
2-[(4-methoxyphenyl)methylamino]-2-methylpropanamide
CID 61212921
methyl 2-hydroxy-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 104643690
2-[(4-methoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
CID 6458035
2-cyano-N-[[4-(4-methoxyphenoxy)phenyl]methyl]acetamide
CID 20984709
methyl 2-[(4-methoxyphenyl)methoxy]-2-methylpropanoate
CID 59570909
4-(cyanomethyl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 82178795
1-chloro-N-[(4-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 65026790
2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 63062702
N-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 3434751
[(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate
CID 87974565

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-cyano-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-cyano-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate (CID 100979814) is methyl (2R)-3-cyano-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-cyano-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-cyano-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate is COC(=O)[C@@](C)(CC#N)NCc1ccc(OC)cc1.
What is the InChIKey of methyl (2R)-3-cyano-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate?
The InChIKey is RAQZIQOOOQFINV-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(8-9-15,13(17)19-3)16-10-11-4-6-12(18-2)7-5-11/h4-7,16H,8,10H2,1-3H3/t14-/m1/s1.
What are the key properties of methyl (2R)-3-cyano-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate?
methyl (2R)-3-cyano-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate has a molecular weight of 262.31 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-cyano-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate is sourced from PubChem (CID 100979814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).