[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate

C18H24ClNO5 — CID 8952647

IUPAC[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)N2CCCCCC2)cc(Cl)c1OC
InChIInChI=1S/C18H24ClNO5/c1-12(17(21)20-8-6-4-5-7-9-20)25-18(22)13-10-14(19)16(24-3)15(11-13)23-2/h10-12H,4-9H2,1-3H3/t12-/m0/s1
InChIKeyDOSPEKCFTGEHRH-LBPRGKRZSA-N
MW369.85 g/mol
LogP3.31
Rot. Bonds5

About [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate

[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 8952647) has the molecular formula C18H24ClNO5 and a molecular weight of 369.85 g/mol. Its IUPAC name is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID8952647
Molecular FormulaC18H24ClNO5
Molecular Weight369.85 g/mol
Exact Mass369.13
IUPAC Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)N2CCCCCC2)cc(Cl)c1OC
InChIInChI=1S/C18H24ClNO5/c1-12(17(21)20-8-6-4-5-7-9-20)25-18(22)13-10-14(19)16(24-3)15(11-13)23-2/h10-12H,4-9H2,1-3H3/t12-/m0/s1
InChIKeyDOSPEKCFTGEHRH-LBPRGKRZSA-N
XLogP3.31
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 18091727
[(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362860
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 18207415
[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate
CID 17460073
[1-(azepan-1-yl)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 18091015
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952673
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067166
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681312
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681204
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8972042
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone
CID 112759339
[(1R)-1-(2-chlorophenyl)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7362919

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (CID 8952647) is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)O[C@@H](C)C(=O)N2CCCCCC2)cc(Cl)c1OC.
What is the InChIKey of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is DOSPEKCFTGEHRH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24ClNO5/c1-12(17(21)20-8-6-4-5-7-9-20)25-18(22)13-10-14(19)16(24-3)15(11-13)23-2/h10-12H,4-9H2,1-3H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 369.85 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 8952647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).