[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate

C17H22N2O4 — CID 40609067

IUPAC[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
SMILESC[C@H](OC(=O)C1CCCCC1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C17H22N2O4/c1-11(23-17(22)13-5-3-2-4-6-13)16(21)19-14-9-7-12(8-10-14)15(18)20/h7-11,13H,2-6H2,1H3,(H2,18,20)(H,19,21)/t11-/m0/s1
InChIKeySYYOKJZELFJPSV-NSHDSACASA-N
MW318.37 g/mol
LogP2.24
Rot. Bonds5

About [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate (PubChem CID 40609067) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
PubChem CID40609067
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
SMILESC[C@H](OC(=O)C1CCCCC1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C17H22N2O4/c1-11(23-17(22)13-5-3-2-4-6-13)16(21)19-14-9-7-12(8-10-14)15(18)20/h7-11,13H,2-6H2,1H3,(H2,18,20)(H,19,21)/t11-/m0/s1
InChIKeySYYOKJZELFJPSV-NSHDSACASA-N
XLogP2.24
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 42900728
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717556
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
CID 55506118
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-cyclohexylbenzoate
CID 8538539
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 7717348
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 26747601
[(2R)-1-anilino-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2511050
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] cyclopentanecarboxylate
CID 8020238
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717472
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782484
[1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 24662026
[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] cyclopropanecarboxylate
CID 7863711

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate?
The IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate (CID 40609067) is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate.
What is the SMILES notation for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate?
The canonical SMILES for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate is C[C@H](OC(=O)C1CCCCC1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate?
The InChIKey is SYYOKJZELFJPSV-NSHDSACASA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11(23-17(22)13-5-3-2-4-6-13)16(21)19-14-9-7-12(8-10-14)15(18)20/h7-11,13H,2-6H2,1H3,(H2,18,20)(H,19,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate?
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 40609067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).