[(2S)-1-methoxypropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C13H15ClO5 — CID 97020232

IUPAC[(2S)-1-methoxypropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOC[C@H](C)OC(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H15ClO5/c1-8(7-16-2)19-13(15)9-5-10(14)12-11(6-9)17-3-4-18-12/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1
InChIKeyNLMWKHOVYHRHFM-QMMMGPOBSA-N
MW286.71 g/mol
LogP2.30
Rot. Bonds4

About [(2S)-1-methoxypropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[(2S)-1-methoxypropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 97020232) has the molecular formula C13H15ClO5 and a molecular weight of 286.71 g/mol. Its IUPAC name is [(2S)-1-methoxypropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[(2S)-1-methoxypropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID97020232
Molecular FormulaC13H15ClO5
Molecular Weight286.71 g/mol
Exact Mass286.06
IUPAC Name[(2S)-1-methoxypropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOC[C@H](C)OC(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H15ClO5/c1-8(7-16-2)19-13(15)9-5-10(14)12-11(6-9)17-3-4-18-12/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1
InChIKeyNLMWKHOVYHRHFM-QMMMGPOBSA-N
XLogP2.30
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate
CID 82830079
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
[3-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)oxy-2-oxopropyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707236
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 43026934
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8958877
5-chloro-N-methyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 86920331
6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594
5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 32652358
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8913744
7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 34834045
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8655678
[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 98700469

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxypropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [(2S)-1-methoxypropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 97020232) is [(2S)-1-methoxypropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [(2S)-1-methoxypropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [(2S)-1-methoxypropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COC[C@H](C)OC(=O)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of [(2S)-1-methoxypropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is NLMWKHOVYHRHFM-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15ClO5/c1-8(7-16-2)19-13(15)9-5-10(14)12-11(6-9)17-3-4-18-12/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1.
What are the key properties of [(2S)-1-methoxypropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[(2S)-1-methoxypropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 286.71 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methoxypropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 97020232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).