2-(3,4-dichlorophenyl)-2-[(1S,2R)-2-morpholin-4-ylcyclohexyl]acetic acid;hydrochloride

C18H24Cl3NO3 — CID 22873280

IUPAC2-(3,4-dichlorophenyl)-2-[(1S,2R)-2-morpholin-4-ylcyclohexyl]acetic acid;hydrochloride
SMILESCl.O=C(O)C(c1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCOCC1
InChIInChI=1S/C18H23Cl2NO3.ClH/c19-14-6-5-12(11-15(14)20)17(18(22)23)13-3-1-2-4-16(13)21-7-9-24-10-8-21;/h5-6,11,13,16-17H,1-4,7-10H2,(H,22,23);1H/t13-,16-,17?;/m1./s1
InChIKeyHOPWPMBPGVXXMW-VIURRAIPSA-N
MW408.75 g/mol
LogP4.47
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-2-[(1S,2R)-2-morpholin-4-ylcyclohexyl]acetic acid;hydrochloride

2-(3,4-dichlorophenyl)-2-[(1S,2R)-2-morpholin-4-ylcyclohexyl]acetic acid;hydrochloride (PubChem CID 22873280) has the molecular formula C18H24Cl3NO3 and a molecular weight of 408.75 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-[(1S,2R)-2-morpholin-4-ylcyclohexyl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-[(1S,2R)-2-morpholin-4-ylcyclohexyl]acetic acid;hydrochloride
PubChem CID22873280
Molecular FormulaC18H24Cl3NO3
Molecular Weight408.75 g/mol
Exact Mass407.08
IUPAC Name2-(3,4-dichlorophenyl)-2-[(1S,2R)-2-morpholin-4-ylcyclohexyl]acetic acid;hydrochloride
SMILESCl.O=C(O)C(c1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCOCC1
InChIInChI=1S/C18H23Cl2NO3.ClH/c19-14-6-5-12(11-15(14)20)17(18(22)23)13-3-1-2-4-16(13)21-7-9-24-10-8-21;/h5-6,11,13,16-17H,1-4,7-10H2,(H,22,23);1H/t13-,16-,17?;/m1./s1
InChIKeyHOPWPMBPGVXXMW-VIURRAIPSA-N
XLogP4.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.75
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-[(1S,2R)-2-morpholin-4-ylcyclohexyl]acetic acid;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-[(1S,2R)-2-morpholin-4-ylcyclohexyl]acetic acid;hydrochloride (CID 22873280) is 2-(3,4-dichlorophenyl)-2-[(1S,2R)-2-morpholin-4-ylcyclohexyl]acetic acid;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-[(1S,2R)-2-morpholin-4-ylcyclohexyl]acetic acid;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-[(1S,2R)-2-morpholin-4-ylcyclohexyl]acetic acid;hydrochloride is Cl.O=C(O)C(c1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCOCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-[(1S,2R)-2-morpholin-4-ylcyclohexyl]acetic acid;hydrochloride?
The InChIKey is HOPWPMBPGVXXMW-VIURRAIPSA-N. The full InChI is InChI=1S/C18H23Cl2NO3.ClH/c19-14-6-5-12(11-15(14)20)17(18(22)23)13-3-1-2-4-16(13)21-7-9-24-10-8-21;/h5-6,11,13,16-17H,1-4,7-10H2,(H,22,23);1H/t13-,16-,17?;/m1./s1.
What are the key properties of 2-(3,4-dichlorophenyl)-2-[(1S,2R)-2-morpholin-4-ylcyclohexyl]acetic acid;hydrochloride?
2-(3,4-dichlorophenyl)-2-[(1S,2R)-2-morpholin-4-ylcyclohexyl]acetic acid;hydrochloride has a molecular weight of 408.75 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-[(1S,2R)-2-morpholin-4-ylcyclohexyl]acetic acid;hydrochloride is sourced from PubChem (CID 22873280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).