ethyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate

C11H13ClFNO2 — CID 78974735

IUPACethyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H13ClFNO2/c1-2-16-11(15)6-10(14)7-3-4-8(12)9(13)5-7/h3-5,10H,2,6,14H2,1H3/t10-/m0/s1
InChIKeyKVXLQQGXKDKPTI-JTQLQIEISA-N
MW245.68 g/mol
LogP2.43
Rot. Bonds4

About ethyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate

ethyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate (PubChem CID 78974735) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
PubChem CID78974735
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Nameethyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H13ClFNO2/c1-2-16-11(15)6-10(14)7-3-4-8(12)9(13)5-7/h3-5,10H,2,6,14H2,1H3/t10-/m0/s1
InChIKeyKVXLQQGXKDKPTI-JTQLQIEISA-N
XLogP2.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate (CID 78974735) is ethyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate is CCOC(=O)C[C@H](N)c1ccc(Cl)c(F)c1.
What is the InChIKey of ethyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate?
The InChIKey is KVXLQQGXKDKPTI-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-2-16-11(15)6-10(14)7-3-4-8(12)9(13)5-7/h3-5,10H,2,6,14H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate?
ethyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate has a molecular weight of 245.68 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate is sourced from PubChem (CID 78974735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).