methyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate

C16H20N2O2 — CID 97234614

IUPACmethyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate
SMILESCOC(=O)[C@H](NC1CCCCC1)c1cccc(C#N)c1
InChIInChI=1S/C16H20N2O2/c1-20-16(19)15(18-14-8-3-2-4-9-14)13-7-5-6-12(10-13)11-17/h5-7,10,14-15,18H,2-4,8-9H2,1H3/t15-/m1/s1
InChIKeyJJQXXOLCLAZFBJ-OAHLLOKOSA-N
MW272.35 g/mol
LogP2.69
Rot. Bonds4

About methyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate

methyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate (PubChem CID 97234614) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is methyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate
PubChem CID97234614
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Namemethyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate
SMILESCOC(=O)[C@H](NC1CCCCC1)c1cccc(C#N)c1
InChIInChI=1S/C16H20N2O2/c1-20-16(19)15(18-14-8-3-2-4-9-14)13-7-5-6-12(10-13)11-17/h5-7,10,14-15,18H,2-4,8-9H2,1H3/t15-/m1/s1
InChIKeyJJQXXOLCLAZFBJ-OAHLLOKOSA-N
XLogP2.69
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(cyclohexylamino)-2-phenylacetate
CID 3755192
methyl 2-(cyclopentylamino)-2-[3-(trifluoromethyl)phenyl]acetate
CID 60998889
methyl 2-(3-cyanophenyl)-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]acetate
CID 71923395
methyl 2-(cyclopentylamino)-2-(3,4-dimethylphenyl)acetate
CID 54894017
methyl 2-(cycloheptylamino)-2-(3,5-difluorophenyl)acetate
CID 106528954
ethyl 2-(cyclohexylamino)-2-(3-methoxyphenyl)acetate
CID 60998192
2-(cyclohexylamino)-2-(3-methoxyphenyl)acetic acid
CID 54892787
methyl 2-(cyclohexylamino)-2-(4-methylsulfanylphenyl)acetate
CID 60997375
methyl 2-(3-chloro-4-fluorophenyl)-2-(cyclopentylamino)acetate
CID 81146135
methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 139886311
methyl 2-[(4-methylcycloheptyl)amino]-2-phenylacetate
CID 65080240
ethyl 2-(3-chlorophenyl)-2-(cyclopentylamino)acetate
CID 54893052

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate?
The IUPAC name of methyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate (CID 97234614) is methyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate.
What is the SMILES notation for methyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate?
The canonical SMILES for methyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate is COC(=O)[C@H](NC1CCCCC1)c1cccc(C#N)c1.
What is the InChIKey of methyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate?
The InChIKey is JJQXXOLCLAZFBJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-20-16(19)15(18-14-8-3-2-4-9-14)13-7-5-6-12(10-13)11-17/h5-7,10,14-15,18H,2-4,8-9H2,1H3/t15-/m1/s1.
What are the key properties of methyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate?
methyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate has a molecular weight of 272.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate is sourced from PubChem (CID 97234614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).