[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate

C16H22N2O4 — CID 7737688

IUPAC[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)NCCC2=CCCCC2)on1
InChIInChI=1S/C16H22N2O4/c1-11-10-14(22-18-11)16(20)21-12(2)15(19)17-9-8-13-6-4-3-5-7-13/h6,10,12H,3-5,7-9H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyPXVDMAZYBKJFFM-LBPRGKRZSA-N
MW306.36 g/mol
LogP2.54
Rot. Bonds6

About [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate (PubChem CID 7737688) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
PubChem CID7737688
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)NCCC2=CCCCC2)on1
InChIInChI=1S/C16H22N2O4/c1-11-10-14(22-18-11)16(20)21-12(2)15(19)17-9-8-13-6-4-3-5-7-13/h6,10,12H,3-5,7-9H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyPXVDMAZYBKJFFM-LBPRGKRZSA-N
XLogP2.54
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate?
The IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate (CID 7737688) is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate is Cc1cc(C(=O)O[C@@H](C)C(=O)NCCC2=CCCCC2)on1.
What is the InChIKey of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate?
The InChIKey is PXVDMAZYBKJFFM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11-10-14(22-18-11)16(20)21-12(2)15(19)17-9-8-13-6-4-3-5-7-13/h6,10,12H,3-5,7-9H2,1-2H3,(H,17,19)/t12-/m0/s1.
What are the key properties of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate?
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 7737688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).