methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate;hydrochloride

C12H24ClNO3 — CID 67406175

IUPACmethyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate;hydrochloride
SMILESCN[C@@H](C)COC1CCC(C(=O)OC)CC1.Cl
InChIInChI=1S/C12H23NO3.ClH/c1-9(13-2)8-16-11-6-4-10(5-7-11)12(14)15-3;/h9-11,13H,4-8H2,1-3H3;1H/t9-,10?,11?;/m0./s1
InChIKeyPBLYVCPCMVBYFL-IGUXDCQPSA-N
MW265.78 g/mol
LogP1.76
Rot. Bonds5

About methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate;hydrochloride

methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 67406175) has the molecular formula C12H24ClNO3 and a molecular weight of 265.78 g/mol. Its IUPAC name is methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate;hydrochloride
PubChem CID67406175
Molecular FormulaC12H24ClNO3
Molecular Weight265.78 g/mol
Exact Mass265.14
IUPAC Namemethyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate;hydrochloride
SMILESCN[C@@H](C)COC1CCC(C(=O)OC)CC1.Cl
InChIInChI=1S/C12H23NO3.ClH/c1-9(13-2)8-16-11-6-4-10(5-7-11)12(14)15-3;/h9-11,13H,4-8H2,1-3H3;1H/t9-,10?,11?;/m0./s1
InChIKeyPBLYVCPCMVBYFL-IGUXDCQPSA-N
XLogP1.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate;hydrochloride (CID 67406175) is methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate;hydrochloride is CN[C@@H](C)COC1CCC(C(=O)OC)CC1.Cl.
What is the InChIKey of methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is PBLYVCPCMVBYFL-IGUXDCQPSA-N. The full InChI is InChI=1S/C12H23NO3.ClH/c1-9(13-2)8-16-11-6-4-10(5-7-11)12(14)15-3;/h9-11,13H,4-8H2,1-3H3;1H/t9-,10?,11?;/m0./s1.
What are the key properties of methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate;hydrochloride?
methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 265.78 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-(methylamino)propoxy]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 67406175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).