(2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride

C14H22ClFN2O2 — CID 119744889

IUPAC(2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccc(CO)c(F)c1.Cl
InChIInChI=1S/C14H21FN2O2.ClH/c1-14(2,3)12(16)13(19)17-7-9-4-5-10(8-18)11(15)6-9;/h4-6,12,18H,7-8,16H2,1-3H3,(H,17,19);1H/t12-;/m1./s1
InChIKeyYSRSNIOIFRTESO-UTONKHPSSA-N
MW304.79 g/mol
LogP1.73
Rot. Bonds4

About (2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119744889) has the molecular formula C14H22ClFN2O2 and a molecular weight of 304.79 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119744889
Molecular FormulaC14H22ClFN2O2
Molecular Weight304.79 g/mol
Exact Mass304.14
IUPAC Name(2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccc(CO)c(F)c1.Cl
InChIInChI=1S/C14H21FN2O2.ClH/c1-14(2,3)12(16)13(19)17-7-9-4-5-10(8-18)11(15)6-9;/h4-6,12,18H,7-8,16H2,1-3H3,(H,17,19);1H/t12-;/m1./s1
InChIKeyYSRSNIOIFRTESO-UTONKHPSSA-N
XLogP1.73
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.79
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide
CID 76893522
(2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119707921
(2S)-2-amino-N-[(2,4-difluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119708034
(2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119301150
(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119679736
(2R)-2-amino-N-[(4-bromophenyl)methyl]-3,3-dimethylbutanamide
CID 103928385
3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
CID 76894229
(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119708234
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 76897904
(2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 61260128
(2R)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 103929422
(2S)-2-amino-N-[(4-chloro-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119779172

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride (CID 119744889) is (2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride is CC(C)(C)[C@H](N)C(=O)NCc1ccc(CO)c(F)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is YSRSNIOIFRTESO-UTONKHPSSA-N. The full InChI is InChI=1S/C14H21FN2O2.ClH/c1-14(2,3)12(16)13(19)17-7-9-4-5-10(8-18)11(15)6-9;/h4-6,12,18H,7-8,16H2,1-3H3,(H,17,19);1H/t12-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 304.79 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119744889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).