tert-butyl (7S)-7-(3,4-dichlorophenyl)-7-(2,3-dihydroxypropoxymethyl)-1,4-oxazepane-4-carboxylate

C20H29Cl2NO6 — CID 66975523

IUPACtert-butyl (7S)-7-(3,4-dichlorophenyl)-7-(2,3-dihydroxypropoxymethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@](COCC(O)CO)(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H29Cl2NO6/c1-19(2,3)29-18(26)23-7-6-20(28-9-8-23,13-27-12-15(25)11-24)14-4-5-16(21)17(22)10-14/h4-5,10,15,24-25H,6-9,11-13H2,1-3H3/t15?,20-/m1/s1
InChIKeyMSAPPTLEMXLSKF-YQYDADCPSA-N
MW450.36 g/mol
LogP3.22
Rot. Bonds6

About tert-butyl (7S)-7-(3,4-dichlorophenyl)-7-(2,3-dihydroxypropoxymethyl)-1,4-oxazepane-4-carboxylate

tert-butyl (7S)-7-(3,4-dichlorophenyl)-7-(2,3-dihydroxypropoxymethyl)-1,4-oxazepane-4-carboxylate (PubChem CID 66975523) has the molecular formula C20H29Cl2NO6 and a molecular weight of 450.36 g/mol. Its IUPAC name is tert-butyl (7S)-7-(3,4-dichlorophenyl)-7-(2,3-dihydroxypropoxymethyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-7-(3,4-dichlorophenyl)-7-(2,3-dihydroxypropoxymethyl)-1,4-oxazepane-4-carboxylate
PubChem CID66975523
Molecular FormulaC20H29Cl2NO6
Molecular Weight450.36 g/mol
Exact Mass449.14
IUPAC Nametert-butyl (7S)-7-(3,4-dichlorophenyl)-7-(2,3-dihydroxypropoxymethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@](COCC(O)CO)(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H29Cl2NO6/c1-19(2,3)29-18(26)23-7-6-20(28-9-8-23,13-27-12-15(25)11-24)14-4-5-16(21)17(22)10-14/h4-5,10,15,24-25H,6-9,11-13H2,1-3H3/t15?,20-/m1/s1
InChIKeyMSAPPTLEMXLSKF-YQYDADCPSA-N
XLogP3.22
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (7S)-7-(3,4-dichlorophenyl)-7-(2,3-dihydroxypropoxymethyl)-1,4-oxazepane-4-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate
CID 163711978
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68503586
tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 25133965
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate
CID 66975748
tert-butyl (1R,6S,7S)-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024668
tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024664
tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate
CID 87531508
CID 59825938
CID 59825938
CID 59825939
CID 59825939
(3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 91343173

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-7-(3,4-dichlorophenyl)-7-(2,3-dihydroxypropoxymethyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (7S)-7-(3,4-dichlorophenyl)-7-(2,3-dihydroxypropoxymethyl)-1,4-oxazepane-4-carboxylate (CID 66975523) is tert-butyl (7S)-7-(3,4-dichlorophenyl)-7-(2,3-dihydroxypropoxymethyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (7S)-7-(3,4-dichlorophenyl)-7-(2,3-dihydroxypropoxymethyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (7S)-7-(3,4-dichlorophenyl)-7-(2,3-dihydroxypropoxymethyl)-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@](COCC(O)CO)(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl (7S)-7-(3,4-dichlorophenyl)-7-(2,3-dihydroxypropoxymethyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is MSAPPTLEMXLSKF-YQYDADCPSA-N. The full InChI is InChI=1S/C20H29Cl2NO6/c1-19(2,3)29-18(26)23-7-6-20(28-9-8-23,13-27-12-15(25)11-24)14-4-5-16(21)17(22)10-14/h4-5,10,15,24-25H,6-9,11-13H2,1-3H3/t15?,20-/m1/s1.
What are the key properties of tert-butyl (7S)-7-(3,4-dichlorophenyl)-7-(2,3-dihydroxypropoxymethyl)-1,4-oxazepane-4-carboxylate?
tert-butyl (7S)-7-(3,4-dichlorophenyl)-7-(2,3-dihydroxypropoxymethyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 450.36 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-7-(3,4-dichlorophenyl)-7-(2,3-dihydroxypropoxymethyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66975523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).