[1-oxo-1-(2-phenylanilino)propan-2-yl] cyclobutanecarboxylate

C20H21NO3 — CID 42900719

IUPAC[1-oxo-1-(2-phenylanilino)propan-2-yl] cyclobutanecarboxylate
SMILESCC(OC(=O)C1CCC1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C20H21NO3/c1-14(24-20(23)16-10-7-11-16)19(22)21-18-13-6-5-12-17(18)15-8-3-2-4-9-15/h2-6,8-9,12-14,16H,7,10-11H2,1H3,(H,21,22)
InChIKeyRYWXPAPEGXQSMO-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.02
Rot. Bonds5

About [1-oxo-1-(2-phenylanilino)propan-2-yl] cyclobutanecarboxylate

[1-oxo-1-(2-phenylanilino)propan-2-yl] cyclobutanecarboxylate (PubChem CID 42900719) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylanilino)propan-2-yl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylanilino)propan-2-yl] cyclobutanecarboxylate
PubChem CID42900719
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name[1-oxo-1-(2-phenylanilino)propan-2-yl] cyclobutanecarboxylate
SMILESCC(OC(=O)C1CCC1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C20H21NO3/c1-14(24-20(23)16-10-7-11-16)19(22)21-18-13-6-5-12-17(18)15-8-3-2-4-9-15/h2-6,8-9,12-14,16H,7,10-11H2,1H3,(H,21,22)
InChIKeyRYWXPAPEGXQSMO-UHFFFAOYSA-N
XLogP4.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 55372469
[1-(2-methylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 154754678
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 7717359
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2103898
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate
CID 55488887
[(2R)-1-anilino-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2511050
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate
CID 7698882
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624833
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717600
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454551
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454550
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736243

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] cyclobutanecarboxylate?
The IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] cyclobutanecarboxylate (CID 42900719) is [1-oxo-1-(2-phenylanilino)propan-2-yl] cyclobutanecarboxylate.
What is the SMILES notation for [1-oxo-1-(2-phenylanilino)propan-2-yl] cyclobutanecarboxylate?
The canonical SMILES for [1-oxo-1-(2-phenylanilino)propan-2-yl] cyclobutanecarboxylate is CC(OC(=O)C1CCC1)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylanilino)propan-2-yl] cyclobutanecarboxylate?
The InChIKey is RYWXPAPEGXQSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14(24-20(23)16-10-7-11-16)19(22)21-18-13-6-5-12-17(18)15-8-3-2-4-9-15/h2-6,8-9,12-14,16H,7,10-11H2,1H3,(H,21,22).
What are the key properties of [1-oxo-1-(2-phenylanilino)propan-2-yl] cyclobutanecarboxylate?
[1-oxo-1-(2-phenylanilino)propan-2-yl] cyclobutanecarboxylate has a molecular weight of 323.39 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylanilino)propan-2-yl] cyclobutanecarboxylate is sourced from PubChem (CID 42900719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).