(3R)-3,4-dimethyl-1,4-oxazepane;ethane

C9H21NO — CID 178147511

IUPAC(3R)-3,4-dimethyl-1,4-oxazepane;ethane
SMILESCC.C[C@@H]1COCCCN1C
InChIInChI=1S/C7H15NO.C2H6/c1-7-6-9-5-3-4-8(7)2;1-2/h7H,3-6H2,1-2H3;1-2H3/t7-;/m1./s1
InChIKeyCTLXXAQWUGDRTM-OGFXRTJISA-N
MW159.27 g/mol
LogP1.75
Rot. Bonds

About (3R)-3,4-dimethyl-1,4-oxazepane;ethane

(3R)-3,4-dimethyl-1,4-oxazepane;ethane (PubChem CID 178147511) has the molecular formula C9H21NO and a molecular weight of 159.27 g/mol. Its IUPAC name is (3R)-3,4-dimethyl-1,4-oxazepane;ethane.

Molecular Properties

Compound Name(3R)-3,4-dimethyl-1,4-oxazepane;ethane
PubChem CID178147511
Molecular FormulaC9H21NO
Molecular Weight159.27 g/mol
Exact Mass159.16
IUPAC Name(3R)-3,4-dimethyl-1,4-oxazepane;ethane
SMILESCC.C[C@@H]1COCCCN1C
InChIInChI=1S/C7H15NO.C2H6/c1-7-6-9-5-3-4-8(7)2;1-2/h7H,3-6H2,1-2H3;1-2H3/t7-;/m1./s1
InChIKeyCTLXXAQWUGDRTM-OGFXRTJISA-N
XLogP1.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3,4-dimethyl-1,4-oxazepane
CID 67472015
3,4-dimethylmorpholine;ethane;4-methylmorpholine
CID 145315669
3,4-dimethylmorpholine;ethane;2-methylmorpholine
CID 172583303
4,5-dimethyl-1,4-oxazepane;ethane
CID 163257636
4-methyl-3-phenyl-1,4-oxazepane
CID 144722829
ethane;1-methylazetidine;3-methylmorpholine-4-carbaldehyde
CID 168940768
(3R)-3,4-dimethylmorpholine;1,2-dimethylpiperidine;2-ethyl-1-methylpiperidine;(2R,6S)-2,4,6-trimethylmorpholine
CID 162056915
3-methyl-4-(2-methylidenebutyl)-1,4-oxazepane
CID 130693519
4-(2-bromoprop-2-enyl)-3-methyl-1,4-oxazepane
CID 130739918
3-methyl-N-propan-2-yl-1,4-oxazepane-4-carboxamide
CID 130834986
4-(3-methyl-1,4-oxazepan-4-yl)pentan-2-amine
CID 130952021
1,2-dimethylpyrrolidine;methanol
CID 158560912

Frequently Asked Questions

What is the IUPAC name of (3R)-3,4-dimethyl-1,4-oxazepane;ethane?
The IUPAC name of (3R)-3,4-dimethyl-1,4-oxazepane;ethane (CID 178147511) is (3R)-3,4-dimethyl-1,4-oxazepane;ethane.
What is the SMILES notation for (3R)-3,4-dimethyl-1,4-oxazepane;ethane?
The canonical SMILES for (3R)-3,4-dimethyl-1,4-oxazepane;ethane is CC.C[C@@H]1COCCCN1C.
What is the InChIKey of (3R)-3,4-dimethyl-1,4-oxazepane;ethane?
The InChIKey is CTLXXAQWUGDRTM-OGFXRTJISA-N. The full InChI is InChI=1S/C7H15NO.C2H6/c1-7-6-9-5-3-4-8(7)2;1-2/h7H,3-6H2,1-2H3;1-2H3/t7-;/m1./s1.
What are the key properties of (3R)-3,4-dimethyl-1,4-oxazepane;ethane?
(3R)-3,4-dimethyl-1,4-oxazepane;ethane has a molecular weight of 159.27 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,4-dimethyl-1,4-oxazepane;ethane is sourced from PubChem (CID 178147511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).