(2S)-2-amino-1-[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]-3-methylbutan-1-one

C17H25FN2O2 — CID 67530608

IUPAC(2S)-2-amino-1-[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]-3-methylbutan-1-one
SMILESCc1cc(F)ccc1OC1CCN(C(=O)[C@@H](N)C(C)C)CC1
InChIInChI=1S/C17H25FN2O2/c1-11(2)16(19)17(21)20-8-6-14(7-9-20)22-15-5-4-13(18)10-12(15)3/h4-5,10-11,14,16H,6-9,19H2,1-3H3/t16-/m0/s1
InChIKeyFAJCSUPKXJMWTD-INIZCTEOSA-N
MW308.40 g/mol
LogP2.49
Rot. Bonds4

About (2S)-2-amino-1-[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 67530608) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]-3-methylbutan-1-one
PubChem CID67530608
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name(2S)-2-amino-1-[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]-3-methylbutan-1-one
SMILESCc1cc(F)ccc1OC1CCN(C(=O)[C@@H](N)C(C)C)CC1
InChIInChI=1S/C17H25FN2O2/c1-11(2)16(19)17(21)20-8-6-14(7-9-20)22-15-5-4-13(18)10-12(15)3/h4-5,10-11,14,16H,6-9,19H2,1-3H3/t16-/m0/s1
InChIKeyFAJCSUPKXJMWTD-INIZCTEOSA-N
XLogP2.49
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 67530037
(2R)-2-amino-3-methyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 79013212
2-amino-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120986431
(2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one
CID 67530659
(2S)-2-amino-1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 67529877
(2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one;dihydrochloride
CID 67530658
(2S)-2-amino-3-methyl-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]butan-1-one;dihydrochloride
CID 67529006
(2S)-2-amino-1-(4-methoxypiperidin-1-yl)-3-methylbutan-1-one
CID 61155723
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-3-methylbutan-1-one
CID 79011459
(2S)-2-amino-3-methyl-1-[4-(3-methylpyrazin-2-yl)oxypiperidin-1-yl]butan-1-one;dihydrochloride
CID 67528982
4-chloro-N-[1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112836632
2-(4-bromophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one
CID 112836343

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]-3-methylbutan-1-one (CID 67530608) is (2S)-2-amino-1-[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]-3-methylbutan-1-one is Cc1cc(F)ccc1OC1CCN(C(=O)[C@@H](N)C(C)C)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is FAJCSUPKXJMWTD-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-11(2)16(19)17(21)20-8-6-14(7-9-20)22-15-5-4-13(18)10-12(15)3/h4-5,10-11,14,16H,6-9,19H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 308.40 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 67530608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).