ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate

C13H16ClNO3 — CID 11425680

IUPACethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
SMILESCCOC(=O)C[C@@H](NC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-3-18-13(17)8-12(15-9(2)16)10-4-6-11(14)7-5-10/h4-7,12H,3,8H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeyYHQPTQMMVYMNPN-GFCCVEGCSA-N
MW269.73 g/mol
LogP2.47
Rot. Bonds5

About ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate

ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate (PubChem CID 11425680) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
PubChem CID11425680
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Nameethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
SMILESCCOC(=O)C[C@@H](NC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-3-18-13(17)8-12(15-9(2)16)10-4-6-11(14)7-5-10/h4-7,12H,3,8H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeyYHQPTQMMVYMNPN-GFCCVEGCSA-N
XLogP2.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
[2-(dimethylamino)-2-oxoethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46818754
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46818717
ethyl (3S)-3-[(2,5-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 7310541
3-acetamido-N-(1-amino-1-oxopropan-2-yl)-3-(4-chlorophenyl)propanamide
CID 134045689
3-acetamido-3-(4-chlorophenyl)-N-(4-methylphenyl)propanamide
CID 51194875
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
3-acetamido-3-(4-chlorophenyl)-N-ethyl-N-(2-hydroxyethyl)propanamide
CID 78855440
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46625327
3-acetamido-N-(5-chloro-2-methylphenyl)-3-(4-chlorophenyl)propanamide
CID 51195326
[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 55380350
methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate
CID 54419413

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate?
The IUPAC name of ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate (CID 11425680) is ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate is CCOC(=O)C[C@@H](NC(C)=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate?
The InChIKey is YHQPTQMMVYMNPN-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-3-18-13(17)8-12(15-9(2)16)10-4-6-11(14)7-5-10/h4-7,12H,3,8H2,1-2H3,(H,15,16)/t12-/m1/s1.
What are the key properties of ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate?
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate has a molecular weight of 269.73 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 11425680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).