[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate

C18H25NO5 — CID 26747601

IUPAC[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)C2CCCCC2)cc1OC
InChIInChI=1S/C18H25NO5/c1-12(24-18(21)13-7-5-4-6-8-13)17(20)19-14-9-10-15(22-2)16(11-14)23-3/h9-13H,4-8H2,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyGZROQHOGTYJSFD-LBPRGKRZSA-N
MW335.40 g/mol
LogP3.15
Rot. Bonds6

About [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate

[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate (PubChem CID 26747601) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
PubChem CID26747601
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)C2CCCCC2)cc1OC
InChIInChI=1S/C18H25NO5/c1-12(24-18(21)13-7-5-4-6-8-13)17(20)19-14-9-10-15(22-2)16(11-14)23-3/h9-13H,4-8H2,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyGZROQHOGTYJSFD-LBPRGKRZSA-N
XLogP3.15
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953295
[1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 24662026
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 40609067
[1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 42900728
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717556
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717600
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8947902
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717472
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 7717348
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863542
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 42900718
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] cyclopentanecarboxylate
CID 8020238

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate?
The IUPAC name of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate (CID 26747601) is [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate.
What is the SMILES notation for [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate?
The canonical SMILES for [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate is COc1ccc(NC(=O)[C@H](C)OC(=O)C2CCCCC2)cc1OC.
What is the InChIKey of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate?
The InChIKey is GZROQHOGTYJSFD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25NO5/c1-12(24-18(21)13-7-5-4-6-8-13)17(20)19-14-9-10-15(22-2)16(11-14)23-3/h9-13H,4-8H2,1-3H3,(H,19,20)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate?
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate has a molecular weight of 335.40 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 26747601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).