tert-butyl 4-[amino-[4-(difluoromethoxy)phenyl]methyl]hexanoate

C18H27F2NO3 — CID 71041464

IUPACtert-butyl 4-[amino-[4-(difluoromethoxy)phenyl]methyl]hexanoate
SMILESCCC(CCC(=O)OC(C)(C)C)C(N)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H27F2NO3/c1-5-12(8-11-15(22)24-18(2,3)4)16(21)13-6-9-14(10-7-13)23-17(19)20/h6-7,9-10,12,16-17H,5,8,11,21H2,1-4H3
InChIKeyAZJUAYKMKMVYDU-UHFFFAOYSA-N
MW343.41 g/mol
LogP4.44
Rot. Bonds8

About tert-butyl 4-[amino-[4-(difluoromethoxy)phenyl]methyl]hexanoate

tert-butyl 4-[amino-[4-(difluoromethoxy)phenyl]methyl]hexanoate (PubChem CID 71041464) has the molecular formula C18H27F2NO3 and a molecular weight of 343.41 g/mol. Its IUPAC name is tert-butyl 4-[amino-[4-(difluoromethoxy)phenyl]methyl]hexanoate.

Molecular Properties

Compound Nametert-butyl 4-[amino-[4-(difluoromethoxy)phenyl]methyl]hexanoate
PubChem CID71041464
Molecular FormulaC18H27F2NO3
Molecular Weight343.41 g/mol
Exact Mass343.20
IUPAC Nametert-butyl 4-[amino-[4-(difluoromethoxy)phenyl]methyl]hexanoate
SMILESCCC(CCC(=O)OC(C)(C)C)C(N)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H27F2NO3/c1-5-12(8-11-15(22)24-18(2,3)4)16(21)13-6-9-14(10-7-13)23-17(19)20/h6-7,9-10,12,16-17H,5,8,11,21H2,1-4H3
InChIKeyAZJUAYKMKMVYDU-UHFFFAOYSA-N
XLogP4.44
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate
CID 43147898
ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride
CID 171241697
methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride
CID 174705729
2-(aminomethyl)-1-[4-(difluoromethoxy)phenyl]butan-1-ol
CID 79135604
4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid
CID 117364214
tert-butyl (4S)-4-(4-bromophenoxy)pentanoate
CID 153054942
5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate
CID 10924948
(3S)-3-amino-3-[4-(difluoromethoxy)phenyl]propanamide
CID 29059969
tert-butyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate
CID 142451403
tert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate
CID 109495315
(2S)-2-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 2341952
ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate
CID 88883424

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[amino-[4-(difluoromethoxy)phenyl]methyl]hexanoate?
The IUPAC name of tert-butyl 4-[amino-[4-(difluoromethoxy)phenyl]methyl]hexanoate (CID 71041464) is tert-butyl 4-[amino-[4-(difluoromethoxy)phenyl]methyl]hexanoate.
What is the SMILES notation for tert-butyl 4-[amino-[4-(difluoromethoxy)phenyl]methyl]hexanoate?
The canonical SMILES for tert-butyl 4-[amino-[4-(difluoromethoxy)phenyl]methyl]hexanoate is CCC(CCC(=O)OC(C)(C)C)C(N)c1ccc(OC(F)F)cc1.
What is the InChIKey of tert-butyl 4-[amino-[4-(difluoromethoxy)phenyl]methyl]hexanoate?
The InChIKey is AZJUAYKMKMVYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2NO3/c1-5-12(8-11-15(22)24-18(2,3)4)16(21)13-6-9-14(10-7-13)23-17(19)20/h6-7,9-10,12,16-17H,5,8,11,21H2,1-4H3.
What are the key properties of tert-butyl 4-[amino-[4-(difluoromethoxy)phenyl]methyl]hexanoate?
tert-butyl 4-[amino-[4-(difluoromethoxy)phenyl]methyl]hexanoate has a molecular weight of 343.41 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[amino-[4-(difluoromethoxy)phenyl]methyl]hexanoate is sourced from PubChem (CID 71041464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).