ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate

C17H22ClNO3 — CID 163956305

IUPACethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C17H22ClNO3/c1-3-22-16(21)12-19(2)17(11-7-6-10-15(17)20)13-8-4-5-9-14(13)18/h4-5,8-9H,3,6-7,10-12H2,1-2H3/t17-/m1/s1
InChIKeySDRCHXSQWVEXKZ-QGZVFWFLSA-N
MW323.82 g/mol
LogP3.17
Rot. Bonds5

About ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate

ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate (PubChem CID 163956305) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate
PubChem CID163956305
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Nameethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C17H22ClNO3/c1-3-22-16(21)12-19(2)17(11-7-6-10-15(17)20)13-8-4-5-9-14(13)18/h4-5,8-9H,3,6-7,10-12H2,1-2H3/t17-/m1/s1
InChIKeySDRCHXSQWVEXKZ-QGZVFWFLSA-N
XLogP3.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate (CID 163956305) is ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate is CCOC(=O)CN(C)[C@@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate?
The InChIKey is SDRCHXSQWVEXKZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-3-22-16(21)12-19(2)17(11-7-6-10-15(17)20)13-8-4-5-9-14(13)18/h4-5,8-9H,3,6-7,10-12H2,1-2H3/t17-/m1/s1.
What are the key properties of ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate?
ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate has a molecular weight of 323.82 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate is sourced from PubChem (CID 163956305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).