methyl 2,2-dimethyl-3-(1,4-oxazepan-4-yl)propanoate

C11H21NO3 — CID 79620916

IUPACmethyl 2,2-dimethyl-3-(1,4-oxazepan-4-yl)propanoate
SMILESCOC(=O)C(C)(C)CN1CCCOCC1
InChIInChI=1S/C11H21NO3/c1-11(2,10(13)14-3)9-12-5-4-7-15-8-6-12/h4-9H2,1-3H3
InChIKeyNDQSWCBRLDPKPM-UHFFFAOYSA-N
MW215.29 g/mol
LogP0.91
Rot. Bonds3

About methyl 2,2-dimethyl-3-(1,4-oxazepan-4-yl)propanoate

methyl 2,2-dimethyl-3-(1,4-oxazepan-4-yl)propanoate (PubChem CID 79620916) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(1,4-oxazepan-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(1,4-oxazepan-4-yl)propanoate
PubChem CID79620916
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Namemethyl 2,2-dimethyl-3-(1,4-oxazepan-4-yl)propanoate
SMILESCOC(=O)C(C)(C)CN1CCCOCC1
InChIInChI=1S/C11H21NO3/c1-11(2,10(13)14-3)9-12-5-4-7-15-8-6-12/h4-9H2,1-3H3
InChIKeyNDQSWCBRLDPKPM-UHFFFAOYSA-N
XLogP0.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2,2-dimethylpropanoate
CID 79621757
2-methyl-1-(1,4-oxazepan-4-yl)propan-2-ol
CID 62972933
methyl 3-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropanoate
CID 79621520
methyl 2,2-dimethyl-3-(3-methylmorpholin-4-yl)propanoate
CID 79623724
methyl 3-(3-azaspiro[5.5]undecan-3-yl)-2,2-dimethylpropanoate
CID 79620588
potassium 2,2-dimethyl-3-morpholin-4-ylpropanoate
CID 68757651
methyl 2-(cyclopropylamino)-2-methyl-6-(1,4-oxazepan-4-yl)hexanoate
CID 62973331
methyl 3-[(3R)-3-aminopiperidin-1-yl]-2,2-dimethylpropanoate
CID 102984510
methyl 3-(3-hydroxy-3-methylazetidin-1-yl)-2,2-dimethylpropanoate
CID 79620337
4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepane
CID 64997840
methyl 3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethylpropanoate
CID 106670150
ethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate
CID 63927435

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(1,4-oxazepan-4-yl)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(1,4-oxazepan-4-yl)propanoate (CID 79620916) is methyl 2,2-dimethyl-3-(1,4-oxazepan-4-yl)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(1,4-oxazepan-4-yl)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(1,4-oxazepan-4-yl)propanoate is COC(=O)C(C)(C)CN1CCCOCC1.
What is the InChIKey of methyl 2,2-dimethyl-3-(1,4-oxazepan-4-yl)propanoate?
The InChIKey is NDQSWCBRLDPKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-11(2,10(13)14-3)9-12-5-4-7-15-8-6-12/h4-9H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-(1,4-oxazepan-4-yl)propanoate?
methyl 2,2-dimethyl-3-(1,4-oxazepan-4-yl)propanoate has a molecular weight of 215.29 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(1,4-oxazepan-4-yl)propanoate is sourced from PubChem (CID 79620916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).