cis-ethyl (1R,2S)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxylate;hydrochloride

C16H24ClNO3 — CID 13218479

IUPACcis-ethyl (1R,2S)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxylate;hydrochloride
SMILESCCOC(=O)[C@]1(c2ccc(OC)cc2)C[C@@H]1CN(C)C.Cl
InChIInChI=1S/C16H23NO3.ClH/c1-5-20-15(18)16(10-13(16)11-17(2)3)12-6-8-14(19-4)9-7-12;/h6-9,13H,5,10-11H2,1-4H3;1H/t13-,16+;/m1./s1
InChIKeyBCEPJLJQGQCNPB-CACIRBSMSA-N
MW313.83 g/mol
LogP2.50
Rot. Bonds6

About cis-ethyl (1R,2S)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxylate;hydrochloride

cis-ethyl (1R,2S)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxylate;hydrochloride (PubChem CID 13218479) has the molecular formula C16H24ClNO3 and a molecular weight of 313.83 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxylate;hydrochloride
PubChem CID13218479
Molecular FormulaC16H24ClNO3
Molecular Weight313.83 g/mol
Exact Mass313.14
IUPAC Namecis-ethyl (1R,2S)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxylate;hydrochloride
SMILESCCOC(=O)[C@]1(c2ccc(OC)cc2)C[C@@H]1CN(C)C.Cl
InChIInChI=1S/C16H23NO3.ClH/c1-5-20-15(18)16(10-13(16)11-17(2)3)12-6-8-14(19-4)9-7-12;/h6-9,13H,5,10-11H2,1-4H3;1H/t13-,16+;/m1./s1
InChIKeyBCEPJLJQGQCNPB-CACIRBSMSA-N
XLogP2.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1S)-2-[(dimethylamino)methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride
CID 45261511
ethyl 2-[[di(propan-2-yl)amino]methyl]-1-phenylcyclopropane-1-carboxylate
CID 13218496
ethyl 2-ethyl-1-phenylcyclopropane-1-carboxylate
CID 13245327
ethyl 2-[[methyl(2-phenylethyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate
CID 13218449
methyl 2-(aminomethyl)-1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 90071602
2-[(dimethylamino)methyl]-1-phenylcyclopropane-1-carbonyl chloride
CID 13208107
diethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate
CID 101202202
diethyl 1-(4-methoxyphenyl)cyclobut-2-ene-1,2-dicarboxylate
CID 102483700
ethyl 2-(4-methoxyphenyl)oxane-2-carboxylate
CID 142504241
ethyl 1-amino-3-(4-methoxyphenoxy)cyclopentane-1-carboxylate
CID 79649236
(1R)-2-ethyl-2-(4-methoxyphenyl)cyclopropan-1-amine
CID 105445465
diethyl 2-[(4-methoxyphenyl)methyl]piperidine-3,3-dicarboxylate;hydrochloride
CID 21436300

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxylate;hydrochloride?
The IUPAC name of cis-ethyl (1R,2S)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxylate;hydrochloride (CID 13218479) is cis-ethyl (1R,2S)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxylate;hydrochloride.
What is the SMILES notation for cis-ethyl (1R,2S)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxylate;hydrochloride?
The canonical SMILES for cis-ethyl (1R,2S)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxylate;hydrochloride is CCOC(=O)[C@]1(c2ccc(OC)cc2)C[C@@H]1CN(C)C.Cl.
What is the InChIKey of cis-ethyl (1R,2S)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxylate;hydrochloride?
The InChIKey is BCEPJLJQGQCNPB-CACIRBSMSA-N. The full InChI is InChI=1S/C16H23NO3.ClH/c1-5-20-15(18)16(10-13(16)11-17(2)3)12-6-8-14(19-4)9-7-12;/h6-9,13H,5,10-11H2,1-4H3;1H/t13-,16+;/m1./s1.
What are the key properties of cis-ethyl (1R,2S)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxylate;hydrochloride?
cis-ethyl (1R,2S)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxylate;hydrochloride has a molecular weight of 313.83 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxylate;hydrochloride is sourced from PubChem (CID 13218479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).