ethyl (1S)-2-[(dimethylamino)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylate;hydrochloride

C15H21ClFNO2 — CID 45264863

IUPACethyl (1S)-2-[(dimethylamino)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@]1(c2ccc(F)cc2)CC1CN(C)C.Cl
InChIInChI=1S/C15H20FNO2.ClH/c1-4-19-14(18)15(9-12(15)10-17(2)3)11-5-7-13(16)8-6-11;/h5-8,12H,4,9-10H2,1-3H3;1H/t12?,15-;/m1./s1
InChIKeyYALUDWVQPQYYRS-LTXLLRJYSA-N
MW301.79 g/mol
LogP2.63
Rot. Bonds5

About ethyl (1S)-2-[(dimethylamino)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylate;hydrochloride

ethyl (1S)-2-[(dimethylamino)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylate;hydrochloride (PubChem CID 45264863) has the molecular formula C15H21ClFNO2 and a molecular weight of 301.79 g/mol. Its IUPAC name is ethyl (1S)-2-[(dimethylamino)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (1S)-2-[(dimethylamino)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylate;hydrochloride
PubChem CID45264863
Molecular FormulaC15H21ClFNO2
Molecular Weight301.79 g/mol
Exact Mass301.12
IUPAC Nameethyl (1S)-2-[(dimethylamino)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@]1(c2ccc(F)cc2)CC1CN(C)C.Cl
InChIInChI=1S/C15H20FNO2.ClH/c1-4-19-14(18)15(9-12(15)10-17(2)3)11-5-7-13(16)8-6-11;/h5-8,12H,4,9-10H2,1-3H3;1H/t12?,15-;/m1./s1
InChIKeyYALUDWVQPQYYRS-LTXLLRJYSA-N
XLogP2.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-2-[(dimethylamino)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylate;hydrochloride?
The IUPAC name of ethyl (1S)-2-[(dimethylamino)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylate;hydrochloride (CID 45264863) is ethyl (1S)-2-[(dimethylamino)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (1S)-2-[(dimethylamino)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl (1S)-2-[(dimethylamino)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylate;hydrochloride is CCOC(=O)[C@@]1(c2ccc(F)cc2)CC1CN(C)C.Cl.
What is the InChIKey of ethyl (1S)-2-[(dimethylamino)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylate;hydrochloride?
The InChIKey is YALUDWVQPQYYRS-LTXLLRJYSA-N. The full InChI is InChI=1S/C15H20FNO2.ClH/c1-4-19-14(18)15(9-12(15)10-17(2)3)11-5-7-13(16)8-6-11;/h5-8,12H,4,9-10H2,1-3H3;1H/t12?,15-;/m1./s1.
What are the key properties of ethyl (1S)-2-[(dimethylamino)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylate;hydrochloride?
ethyl (1S)-2-[(dimethylamino)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylate;hydrochloride has a molecular weight of 301.79 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-2-[(dimethylamino)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylate;hydrochloride is sourced from PubChem (CID 45264863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).