ethyl 3-(4-chlorophenyl)-3-cyclopropyl-3-(dimethylamino)propanoate

C16H22ClNO2 — CID 64539059

IUPACethyl 3-(4-chlorophenyl)-3-cyclopropyl-3-(dimethylamino)propanoate
SMILESCCOC(=O)CC(c1ccc(Cl)cc1)(C1CC1)N(C)C
InChIInChI=1S/C16H22ClNO2/c1-4-20-15(19)11-16(18(2)3,12-5-6-12)13-7-9-14(17)10-8-13/h7-10,12H,4-6,11H2,1-3H3
InChIKeyIXKQHDQZGUWYTO-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.46
Rot. Bonds6

About ethyl 3-(4-chlorophenyl)-3-cyclopropyl-3-(dimethylamino)propanoate

ethyl 3-(4-chlorophenyl)-3-cyclopropyl-3-(dimethylamino)propanoate (PubChem CID 64539059) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-3-cyclopropyl-3-(dimethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-3-cyclopropyl-3-(dimethylamino)propanoate
PubChem CID64539059
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Nameethyl 3-(4-chlorophenyl)-3-cyclopropyl-3-(dimethylamino)propanoate
SMILESCCOC(=O)CC(c1ccc(Cl)cc1)(C1CC1)N(C)C
InChIInChI=1S/C16H22ClNO2/c1-4-20-15(19)11-16(18(2)3,12-5-6-12)13-7-9-14(17)10-8-13/h7-10,12H,4-6,11H2,1-3H3
InChIKeyIXKQHDQZGUWYTO-UHFFFAOYSA-N
XLogP3.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-chlorophenyl)-3-(diethylamino)butanoate
CID 64539061
ethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylbutanoate
CID 64527625
ethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylpentanoate
CID 64526458
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
ethyl 3-(4-tert-butylphenyl)-3-(dimethylamino)butanoate
CID 64541814
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
ethyl 3-amino-2-(4-chlorophenyl)-2-hydroxypropanoate
CID 85373846
ethyl 3-(4-bromophenyl)-3-(dimethylamino)pentanoate
CID 64539878
ethyl N,N-bis(4-chlorophenyl)carbamate
CID 67612549
ethyl 3-cyclohexyl-3-hydroxy-3-phenylpropanoate
CID 12565684
ethyl 2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetate
CID 68952925
ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]-cyclopropylamino]acetate
CID 61410210

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-3-cyclopropyl-3-(dimethylamino)propanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-3-cyclopropyl-3-(dimethylamino)propanoate (CID 64539059) is ethyl 3-(4-chlorophenyl)-3-cyclopropyl-3-(dimethylamino)propanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-3-cyclopropyl-3-(dimethylamino)propanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-3-cyclopropyl-3-(dimethylamino)propanoate is CCOC(=O)CC(c1ccc(Cl)cc1)(C1CC1)N(C)C.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-3-cyclopropyl-3-(dimethylamino)propanoate?
The InChIKey is IXKQHDQZGUWYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-4-20-15(19)11-16(18(2)3,12-5-6-12)13-7-9-14(17)10-8-13/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-3-cyclopropyl-3-(dimethylamino)propanoate?
ethyl 3-(4-chlorophenyl)-3-cyclopropyl-3-(dimethylamino)propanoate has a molecular weight of 295.81 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-3-cyclopropyl-3-(dimethylamino)propanoate is sourced from PubChem (CID 64539059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).