ethyl (3S)-3-anilinopentanoate

C13H19NO2 — CID 101375253

IUPACethyl (3S)-3-anilinopentanoate
SMILESCCOC(=O)C[C@H](CC)Nc1ccccc1
InChIInChI=1S/C13H19NO2/c1-3-11(10-13(15)16-4-2)14-12-8-6-5-7-9-12/h5-9,11,14H,3-4,10H2,1-2H3/t11-/m0/s1
InChIKeyYJSLMWRMOAKTKA-NSHDSACASA-N
MW221.30 g/mol
LogP2.83
Rot. Bonds6

About ethyl (3S)-3-anilinopentanoate

ethyl (3S)-3-anilinopentanoate (PubChem CID 101375253) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethyl (3S)-3-anilinopentanoate.

Molecular Properties

Compound Nameethyl (3S)-3-anilinopentanoate
PubChem CID101375253
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethyl (3S)-3-anilinopentanoate
SMILESCCOC(=O)C[C@H](CC)Nc1ccccc1
InChIInChI=1S/C13H19NO2/c1-3-11(10-13(15)16-4-2)14-12-8-6-5-7-9-12/h5-9,11,14H,3-4,10H2,1-2H3/t11-/m0/s1
InChIKeyYJSLMWRMOAKTKA-NSHDSACASA-N
XLogP2.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-anilinohexanoate
CID 10354056
ethyl 3-anilino-3-cyanopropanoate
CID 66432357
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361
3-anilinopentanoylcarbamic acid
CID 69429272
diethyl 2-anilinopentanedioate
CID 138963632
ethyl 3-(4-methylanilino)hexanoate
CID 155464444
ethyl 4-anilino-3-methyl-4-oxobutanoate
CID 10633516
ethyl 3-anilino-3-(3,4-dimethoxyphenyl)propanoate
CID 10782581
ethyl 3-anilino-3-oxopropanoate
CID 3016808
methyl (2R)-2-anilinobutanoate
CID 51891380
diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate
CID 16753203
ethyl 3-(1-hydroxybutan-2-ylamino)-4-oxo-4-phenylbutanoate
CID 82322023

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-anilinopentanoate?
The IUPAC name of ethyl (3S)-3-anilinopentanoate (CID 101375253) is ethyl (3S)-3-anilinopentanoate.
What is the SMILES notation for ethyl (3S)-3-anilinopentanoate?
The canonical SMILES for ethyl (3S)-3-anilinopentanoate is CCOC(=O)C[C@H](CC)Nc1ccccc1.
What is the InChIKey of ethyl (3S)-3-anilinopentanoate?
The InChIKey is YJSLMWRMOAKTKA-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-11(10-13(15)16-4-2)14-12-8-6-5-7-9-12/h5-9,11,14H,3-4,10H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-3-anilinopentanoate?
ethyl (3S)-3-anilinopentanoate has a molecular weight of 221.30 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-anilinopentanoate is sourced from PubChem (CID 101375253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).