ethyl 2-amino-3-(2-chloro-5-methyl-4-pyrrolidin-1-ylphenyl)propanoate

C16H23ClN2O2 — CID 170885766

IUPACethyl 2-amino-3-(2-chloro-5-methyl-4-pyrrolidin-1-ylphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1cc(C)c(N2CCCC2)cc1Cl
InChIInChI=1S/C16H23ClN2O2/c1-3-21-16(20)14(18)9-12-8-11(2)15(10-13(12)17)19-6-4-5-7-19/h8,10,14H,3-7,9,18H2,1-2H3
InChIKeyFFBYYTKLSZQFHW-UHFFFAOYSA-N
MW310.83 g/mol
LogP2.68
Rot. Bonds5

About ethyl 2-amino-3-(2-chloro-5-methyl-4-pyrrolidin-1-ylphenyl)propanoate

ethyl 2-amino-3-(2-chloro-5-methyl-4-pyrrolidin-1-ylphenyl)propanoate (PubChem CID 170885766) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is ethyl 2-amino-3-(2-chloro-5-methyl-4-pyrrolidin-1-ylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(2-chloro-5-methyl-4-pyrrolidin-1-ylphenyl)propanoate
PubChem CID170885766
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Nameethyl 2-amino-3-(2-chloro-5-methyl-4-pyrrolidin-1-ylphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1cc(C)c(N2CCCC2)cc1Cl
InChIInChI=1S/C16H23ClN2O2/c1-3-21-16(20)14(18)9-12-8-11(2)15(10-13(12)17)19-6-4-5-7-19/h8,10,14H,3-7,9,18H2,1-2H3
InChIKeyFFBYYTKLSZQFHW-UHFFFAOYSA-N
XLogP2.68
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-3-(2,5-dichloro-4-piperidin-1-ylphenyl)propanoate
CID 170885745
ethyl 2-amino-3-(2-chloro-4-piperidin-1-ylphenyl)propanoate
CID 170885740
methyl 2-amino-3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)propanoate
CID 170884134
methyl 2-amino-3-(2,5-dichloro-4-morpholin-4-ylphenyl)propanoate
CID 170884270
methyl (2S)-2-amino-3-(4-amino-2-chloro-5-methylphenyl)propanoate
CID 171238553
ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate
CID 170884816
ethyl 2-amino-3-(2,5-dimethoxy-4-morpholin-4-ylphenyl)propanoate
CID 170885779
ethyl 2-amino-3-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)propanoate
CID 170884980
4-(azocan-1-yl)-2-chloro-5-methylaniline
CID 113334138
ethyl 2-amino-3-(2,4-dimethylphenyl)propanoate
CID 4031511
ethyl 2-amino-3-(2-amino-5-chlorophenyl)propanoate
CID 170884905
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(2-chloro-5-methyl-4-pyrrolidin-1-ylphenyl)propanoate?
The IUPAC name of ethyl 2-amino-3-(2-chloro-5-methyl-4-pyrrolidin-1-ylphenyl)propanoate (CID 170885766) is ethyl 2-amino-3-(2-chloro-5-methyl-4-pyrrolidin-1-ylphenyl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(2-chloro-5-methyl-4-pyrrolidin-1-ylphenyl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(2-chloro-5-methyl-4-pyrrolidin-1-ylphenyl)propanoate is CCOC(=O)C(N)Cc1cc(C)c(N2CCCC2)cc1Cl.
What is the InChIKey of ethyl 2-amino-3-(2-chloro-5-methyl-4-pyrrolidin-1-ylphenyl)propanoate?
The InChIKey is FFBYYTKLSZQFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-3-21-16(20)14(18)9-12-8-11(2)15(10-13(12)17)19-6-4-5-7-19/h8,10,14H,3-7,9,18H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(2-chloro-5-methyl-4-pyrrolidin-1-ylphenyl)propanoate?
ethyl 2-amino-3-(2-chloro-5-methyl-4-pyrrolidin-1-ylphenyl)propanoate has a molecular weight of 310.83 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(2-chloro-5-methyl-4-pyrrolidin-1-ylphenyl)propanoate is sourced from PubChem (CID 170885766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).