methyl 4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]amino]pentanoate;hydrochloride

C18H25Cl2NO3 — CID 73355200

IUPACmethyl 4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]amino]pentanoate;hydrochloride
SMILESCOC(=O)CCC(C)N[C@]1(c2ccccc2Cl)CCCCC1=O.Cl
InChIInChI=1S/C18H24ClNO3.ClH/c1-13(10-11-17(22)23-2)20-18(12-6-5-9-16(18)21)14-7-3-4-8-15(14)19;/h3-4,7-8,13,20H,5-6,9-12H2,1-2H3;1H/t13?,18-;/m0./s1
InChIKeyHQBYFCYRPDADQS-LKVBXIFLSA-N
MW374.31 g/mol
LogP4.03
Rot. Bonds6

About methyl 4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]amino]pentanoate;hydrochloride

methyl 4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]amino]pentanoate;hydrochloride (PubChem CID 73355200) has the molecular formula C18H25Cl2NO3 and a molecular weight of 374.31 g/mol. Its IUPAC name is methyl 4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]amino]pentanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]amino]pentanoate;hydrochloride
PubChem CID73355200
Molecular FormulaC18H25Cl2NO3
Molecular Weight374.31 g/mol
Exact Mass373.12
IUPAC Namemethyl 4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]amino]pentanoate;hydrochloride
SMILESCOC(=O)CCC(C)N[C@]1(c2ccccc2Cl)CCCCC1=O.Cl
InChIInChI=1S/C18H24ClNO3.ClH/c1-13(10-11-17(22)23-2)20-18(12-6-5-9-16(18)21)14-7-3-4-8-15(14)19;/h3-4,7-8,13,20H,5-6,9-12H2,1-2H3;1H/t13?,18-;/m0./s1
InChIKeyHQBYFCYRPDADQS-LKVBXIFLSA-N
XLogP4.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]amino]pentanoate;hydrochloride?
The IUPAC name of methyl 4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]amino]pentanoate;hydrochloride (CID 73355200) is methyl 4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]amino]pentanoate;hydrochloride.
What is the SMILES notation for methyl 4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]amino]pentanoate;hydrochloride?
The canonical SMILES for methyl 4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]amino]pentanoate;hydrochloride is COC(=O)CCC(C)N[C@]1(c2ccccc2Cl)CCCCC1=O.Cl.
What is the InChIKey of methyl 4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]amino]pentanoate;hydrochloride?
The InChIKey is HQBYFCYRPDADQS-LKVBXIFLSA-N. The full InChI is InChI=1S/C18H24ClNO3.ClH/c1-13(10-11-17(22)23-2)20-18(12-6-5-9-16(18)21)14-7-3-4-8-15(14)19;/h3-4,7-8,13,20H,5-6,9-12H2,1-2H3;1H/t13?,18-;/m0./s1.
What are the key properties of methyl 4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]amino]pentanoate;hydrochloride?
methyl 4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]amino]pentanoate;hydrochloride has a molecular weight of 374.31 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]amino]pentanoate;hydrochloride is sourced from PubChem (CID 73355200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).