tert-butyl 3-[(1-aminocyclopropyl)-difluoromethyl]morpholine-4-carboxylate

C13H22F2N2O3 — CID 146014008

IUPACtert-butyl 3-[(1-aminocyclopropyl)-difluoromethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1C(F)(F)C1(N)CC1
InChIInChI=1S/C13H22F2N2O3/c1-11(2,3)20-10(18)17-6-7-19-8-9(17)13(14,15)12(16)4-5-12/h9H,4-8,16H2,1-3H3
InChIKeyXJBFQEJDZBTFRX-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.75
Rot. Bonds2

About tert-butyl 3-[(1-aminocyclopropyl)-difluoromethyl]morpholine-4-carboxylate

tert-butyl 3-[(1-aminocyclopropyl)-difluoromethyl]morpholine-4-carboxylate (PubChem CID 146014008) has the molecular formula C13H22F2N2O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is tert-butyl 3-[(1-aminocyclopropyl)-difluoromethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1-aminocyclopropyl)-difluoromethyl]morpholine-4-carboxylate
PubChem CID146014008
Molecular FormulaC13H22F2N2O3
Molecular Weight292.33 g/mol
Exact Mass292.16
IUPAC Nametert-butyl 3-[(1-aminocyclopropyl)-difluoromethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1C(F)(F)C1(N)CC1
InChIInChI=1S/C13H22F2N2O3/c1-11(2,3)20-10(18)17-6-7-19-8-9(17)13(14,15)12(16)4-5-12/h9H,4-8,16H2,1-3H3
InChIKeyXJBFQEJDZBTFRX-UHFFFAOYSA-N
XLogP1.75
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-hydroxypropan-2-yl)morpholine-4-carboxylate
CID 155289654
tert-butyl (3S)-3-(aminomethyl)morpholine-4-carboxylate;hydrochloride
CID 84819306
tert-butyl 3-(2,2-dimethylpropanoyl)morpholine-4-carboxylate
CID 103553976
tert-butyl (3S)-3-ethylmorpholine-4-carboxylate
CID 135215862
tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate
CID 76668092
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid
CID 53425042
tert-butyl (3R)-3-(5H-tetrazol-5-yl)morpholine-4-carboxylate
CID 129389337
tert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]morpholine-4-carboxylate
CID 165438860
tert-butyl (3R)-3-(4-aminophenyl)morpholine-4-carboxylate
CID 67388382
tert-butyl (3S)-3-(1-fluoroethoxymethyl)morpholine-4-carboxylate
CID 134168093
tert-butyl 3-[methoxy(methyl)carbamoyl]morpholine-4-carboxylate
CID 22309118
tert-butyl 2-(aminomethyl)-1,3-oxazolidine-3-carboxylate
CID 141212446

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1-aminocyclopropyl)-difluoromethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[(1-aminocyclopropyl)-difluoromethyl]morpholine-4-carboxylate (CID 146014008) is tert-butyl 3-[(1-aminocyclopropyl)-difluoromethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1-aminocyclopropyl)-difluoromethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[(1-aminocyclopropyl)-difluoromethyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC1C(F)(F)C1(N)CC1.
What is the InChIKey of tert-butyl 3-[(1-aminocyclopropyl)-difluoromethyl]morpholine-4-carboxylate?
The InChIKey is XJBFQEJDZBTFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O3/c1-11(2,3)20-10(18)17-6-7-19-8-9(17)13(14,15)12(16)4-5-12/h9H,4-8,16H2,1-3H3.
What are the key properties of tert-butyl 3-[(1-aminocyclopropyl)-difluoromethyl]morpholine-4-carboxylate?
tert-butyl 3-[(1-aminocyclopropyl)-difluoromethyl]morpholine-4-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1-aminocyclopropyl)-difluoromethyl]morpholine-4-carboxylate is sourced from PubChem (CID 146014008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).