[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(cyclopropylmethyl)-1,3-oxazole-4-carboxylate

C19H20N2O5 — CID 99788061

IUPAC[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(cyclopropylmethyl)-1,3-oxazole-4-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2coc(CC3CC3)n2)cc1
InChIInChI=1S/C19H20N2O5/c1-11(22)14-5-7-15(8-6-14)20-18(23)12(2)26-19(24)16-10-25-17(21-16)9-13-3-4-13/h5-8,10,12-13H,3-4,9H2,1-2H3,(H,20,23)/t12-/m0/s1
InChIKeyTXQMOAOMPYNQEX-LBPRGKRZSA-N
MW356.38 g/mol
LogP3.01
Rot. Bonds7

About [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(cyclopropylmethyl)-1,3-oxazole-4-carboxylate

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(cyclopropylmethyl)-1,3-oxazole-4-carboxylate (PubChem CID 99788061) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(cyclopropylmethyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(cyclopropylmethyl)-1,3-oxazole-4-carboxylate
PubChem CID99788061
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(cyclopropylmethyl)-1,3-oxazole-4-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2coc(CC3CC3)n2)cc1
InChIInChI=1S/C19H20N2O5/c1-11(22)14-5-7-15(8-6-14)20-18(23)12(2)26-19(24)16-10-25-17(21-16)9-13-3-4-13/h5-8,10,12-13H,3-4,9H2,1-2H3,(H,20,23)/t12-/m0/s1
InChIKeyTXQMOAOMPYNQEX-LBPRGKRZSA-N
XLogP3.01
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 2505187
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 43047006
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 2380101
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563278
1-[2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3-oxazol-4-yl]ethanone
CID 115082455
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7939819
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8015315
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 42966115
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
CID 55442333
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510730
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193579
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672565

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(cyclopropylmethyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(cyclopropylmethyl)-1,3-oxazole-4-carboxylate (CID 99788061) is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(cyclopropylmethyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(cyclopropylmethyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(cyclopropylmethyl)-1,3-oxazole-4-carboxylate is CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2coc(CC3CC3)n2)cc1.
What is the InChIKey of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(cyclopropylmethyl)-1,3-oxazole-4-carboxylate?
The InChIKey is TXQMOAOMPYNQEX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-11(22)14-5-7-15(8-6-14)20-18(23)12(2)26-19(24)16-10-25-17(21-16)9-13-3-4-13/h5-8,10,12-13H,3-4,9H2,1-2H3,(H,20,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(cyclopropylmethyl)-1,3-oxazole-4-carboxylate?
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(cyclopropylmethyl)-1,3-oxazole-4-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(cyclopropylmethyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 99788061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).