[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate

C20H25NO4 — CID 9487757

IUPAC[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESCC(C)C(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)[C@H]2CC=CCC2)cc1
InChIInChI=1S/C20H25NO4/c1-13(2)19(23)21-17-11-9-15(10-12-17)18(22)14(3)25-20(24)16-7-5-4-6-8-16/h4-5,9-14,16H,6-8H2,1-3H3,(H,21,23)/t14-,16-/m0/s1
InChIKeyJBFAQUIUBCSWMC-HOCLYGCPSA-N
MW343.42 g/mol
LogP3.75
Rot. Bonds6

About [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate

[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate (PubChem CID 9487757) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
PubChem CID9487757
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESCC(C)C(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)[C@H]2CC=CCC2)cc1
InChIInChI=1S/C20H25NO4/c1-13(2)19(23)21-17-11-9-15(10-12-17)18(22)14(3)25-20(24)16-7-5-4-6-8-16/h4-5,9-14,16H,6-8H2,1-3H3,(H,21,23)/t14-,16-/m0/s1
InChIKeyJBFAQUIUBCSWMC-HOCLYGCPSA-N
XLogP3.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932203
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932060
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932062
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932078
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932446
[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate
CID 46788126
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8947902
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932065
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate
CID 46624682
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8948112
[1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 42900728
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602518

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate (CID 9487757) is [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate is CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)[C@H]2CC=CCC2)cc1.
What is the InChIKey of [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
The InChIKey is JBFAQUIUBCSWMC-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H25NO4/c1-13(2)19(23)21-17-11-9-15(10-12-17)18(22)14(3)25-20(24)16-7-5-4-6-8-16/h4-5,9-14,16H,6-8H2,1-3H3,(H,21,23)/t14-,16-/m0/s1.
What are the key properties of [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 9487757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).