ethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate

C13H18ClNO2 — CID 81378408

IUPACethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate
SMILESCCOC(=O)CCN[C@@H](C)c1ccccc1Cl
InChIInChI=1S/C13H18ClNO2/c1-3-17-13(16)8-9-15-10(2)11-6-4-5-7-12(11)14/h4-7,10,15H,3,8-9H2,1-2H3/t10-/m0/s1
InChIKeyZIGMAEDUWZMTTO-JTQLQIEISA-N
MW255.74 g/mol
LogP2.94
Rot. Bonds6

About ethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate

ethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate (PubChem CID 81378408) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is ethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate
PubChem CID81378408
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Nameethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate
SMILESCCOC(=O)CCN[C@@H](C)c1ccccc1Cl
InChIInChI=1S/C13H18ClNO2/c1-3-17-13(16)8-9-15-10(2)11-6-4-5-7-12(11)14/h4-7,10,15H,3,8-9H2,1-2H3/t10-/m0/s1
InChIKeyZIGMAEDUWZMTTO-JTQLQIEISA-N
XLogP2.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[1-(2,3-dichlorophenyl)ethylamino]propanoate
CID 103914729
ethyl 3-[1-(2,4-dichlorophenyl)ethylamino]propanoate
CID 43242641
methyl 4-[1-(2-chlorophenyl)ethylamino]butanoate
CID 60694137
ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate
CID 60647930
ethyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]propanoate
CID 81352239
N-tert-butyl-3-[1-(2-chlorophenyl)ethylamino]propanamide
CID 112688495
methyl N-[2-[1-(2-chlorophenyl)ethylamino]ethyl]carbamate;propane
CID 159889089
ethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
CID 81401378
3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N'-hydroxypropanimidamide
CID 81378564
ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate
CID 114068380
N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3-diethoxypropan-1-amine
CID 81378294
N-carbamoyl-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]acetamide
CID 81377573

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate (CID 81378408) is ethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate is CCOC(=O)CCN[C@@H](C)c1ccccc1Cl.
What is the InChIKey of ethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate?
The InChIKey is ZIGMAEDUWZMTTO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-17-13(16)8-9-15-10(2)11-6-4-5-7-12(11)14/h4-7,10,15H,3,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate?
ethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate has a molecular weight of 255.74 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate is sourced from PubChem (CID 81378408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).