(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride

C14H22ClFN2O2 — CID 119320080

IUPAC(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride
SMILESCOCc1cc(CNC(=O)[C@@H](N)C(C)C)ccc1F.Cl
InChIInChI=1S/C14H21FN2O2.ClH/c1-9(2)13(16)14(18)17-7-10-4-5-12(15)11(6-10)8-19-3;/h4-6,9,13H,7-8,16H2,1-3H3,(H,17,18);1H/t13-;/m0./s1
InChIKeyXRBZWRJGYSAIKD-ZOWNYOTGSA-N
MW304.79 g/mol
LogP1.99
Rot. Bonds6

About (2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride

(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride (PubChem CID 119320080) has the molecular formula C14H22ClFN2O2 and a molecular weight of 304.79 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride
PubChem CID119320080
Molecular FormulaC14H22ClFN2O2
Molecular Weight304.79 g/mol
Exact Mass304.14
IUPAC Name(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride
SMILESCOCc1cc(CNC(=O)[C@@H](N)C(C)C)ccc1F.Cl
InChIInChI=1S/C14H21FN2O2.ClH/c1-9(2)13(16)14(18)17-7-10-4-5-12(15)11(6-10)8-19-3;/h4-6,9,13H,7-8,16H2,1-3H3,(H,17,18);1H/t13-;/m0./s1
InChIKeyXRBZWRJGYSAIKD-ZOWNYOTGSA-N
XLogP1.99
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.79
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylpentanamide
CID 119777546
(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119320067
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide
CID 62538439
4-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]butanamide
CID 119320083
N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-(methylamino)acetamide
CID 119777512
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3-methylbutanamide
CID 61298886
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 22690639
1-(cyclopropylmethyl)-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]urea
CID 122134358
2-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpentanamide;hydrochloride
CID 119730113
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111121249
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 79013389
(2R)-2-amino-N-[(3,4-difluorophenyl)methyl]propanamide
CID 78973210

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride (CID 119320080) is (2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride is COCc1cc(CNC(=O)[C@@H](N)C(C)C)ccc1F.Cl.
What is the InChIKey of (2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride?
The InChIKey is XRBZWRJGYSAIKD-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H21FN2O2.ClH/c1-9(2)13(16)14(18)17-7-10-4-5-12(15)11(6-10)8-19-3;/h4-6,9,13H,7-8,16H2,1-3H3,(H,17,18);1H/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride has a molecular weight of 304.79 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119320080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).