ethyl (2R)-2-anilinotridecanoate

C21H35NO2 — CID 155931058

IUPACethyl (2R)-2-anilinotridecanoate
SMILESCCCCCCCCCCC[C@@H](Nc1ccccc1)C(=O)OCC
InChIInChI=1S/C21H35NO2/c1-3-5-6-7-8-9-10-11-15-18-20(21(23)24-4-2)22-19-16-13-12-14-17-19/h12-14,16-17,20,22H,3-11,15,18H2,1-2H3/t20-/m1/s1
InChIKeyPHNNTNIXUYFOHO-HXUWFJFHSA-N
MW333.52 g/mol
LogP5.95
Rot. Bonds14

About ethyl (2R)-2-anilinotridecanoate

ethyl (2R)-2-anilinotridecanoate (PubChem CID 155931058) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is ethyl (2R)-2-anilinotridecanoate.

Molecular Properties

Compound Nameethyl (2R)-2-anilinotridecanoate
PubChem CID155931058
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Nameethyl (2R)-2-anilinotridecanoate
SMILESCCCCCCCCCCC[C@@H](Nc1ccccc1)C(=O)OCC
InChIInChI=1S/C21H35NO2/c1-3-5-6-7-8-9-10-11-15-18-20(21(23)24-4-2)22-19-16-13-12-14-17-19/h12-14,16-17,20,22H,3-11,15,18H2,1-2H3/t20-/m1/s1
InChIKeyPHNNTNIXUYFOHO-HXUWFJFHSA-N
XLogP5.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-anilinooctanoate
CID 54889679
2-anilinoheptanamide
CID 61005049
4-anilino-5-ethoxy-5-oxopentanoic acid
CID 70498709
ethyl 2-(2-methylanilino)nonanoate
CID 63523920
diethyl 2-anilinopentanedioate
CID 138963632
ethyl 2-(2-fluoroanilino)heptanoate
CID 54890514
ethyl (2S)-2-anilino-4-(diethylamino)butanoate
CID 125470066
methyl 2-anilinopentanoate
CID 60992581
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
2-(4-methylanilino)nonanoic acid
CID 63524441
ethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate
CID 175174475
methyl 2-(4-chloroanilino)octanoate
CID 63525918

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-anilinotridecanoate?
The IUPAC name of ethyl (2R)-2-anilinotridecanoate (CID 155931058) is ethyl (2R)-2-anilinotridecanoate.
What is the SMILES notation for ethyl (2R)-2-anilinotridecanoate?
The canonical SMILES for ethyl (2R)-2-anilinotridecanoate is CCCCCCCCCCC[C@@H](Nc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-anilinotridecanoate?
The InChIKey is PHNNTNIXUYFOHO-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H35NO2/c1-3-5-6-7-8-9-10-11-15-18-20(21(23)24-4-2)22-19-16-13-12-14-17-19/h12-14,16-17,20,22H,3-11,15,18H2,1-2H3/t20-/m1/s1.
What are the key properties of ethyl (2R)-2-anilinotridecanoate?
ethyl (2R)-2-anilinotridecanoate has a molecular weight of 333.52 g/mol, XLogP of 5.95, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-anilinotridecanoate is sourced from PubChem (CID 155931058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).