[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate

C23H29NO3 — CID 2365149

IUPAC[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H29NO3/c1-6-16(2)19-9-7-8-10-20(19)24-21(25)15-27-22(26)17-11-13-18(14-12-17)23(3,4)5/h7-14,16H,6,15H2,1-5H3,(H,24,25)/t16-/m1/s1
InChIKeyMMBFYACQPPBGSW-MRXNPFEDSA-N
MW367.49 g/mol
LogP5.29
Rot. Bonds6

About [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate (PubChem CID 2365149) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
PubChem CID2365149
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H29NO3/c1-6-16(2)19-9-7-8-10-20(19)24-21(25)15-27-22(26)17-11-13-18(14-12-17)23(3,4)5/h7-14,16H,6,15H2,1-5H3,(H,24,25)/t16-/m1/s1
InChIKeyMMBFYACQPPBGSW-MRXNPFEDSA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365150
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838504
N-[2-[(2S)-butan-2-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide
CID 959855
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate
CID 2502177
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512645
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811923
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-benzamidoacetate
CID 7889644
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671256
[2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631779
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888092
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616356
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485747

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate?
The IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate (CID 2365149) is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate?
The canonical SMILES for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate is CC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate?
The InChIKey is MMBFYACQPPBGSW-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29NO3/c1-6-16(2)19-9-7-8-10-20(19)24-21(25)15-27-22(26)17-11-13-18(14-12-17)23(3,4)5/h7-14,16H,6,15H2,1-5H3,(H,24,25)/t16-/m1/s1.
What are the key properties of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate?
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate has a molecular weight of 367.49 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate is sourced from PubChem (CID 2365149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).