[4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride

C12H17ClFNO3 — CID 171230487

IUPAC[4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride
SMILESCOc1cc([C@@H](N)CCF)ccc1OC(C)=O.Cl
InChIInChI=1S/C12H16FNO3.ClH/c1-8(15)17-11-4-3-9(7-12(11)16-2)10(14)5-6-13;/h3-4,7,10H,5-6,14H2,1-2H3;1H/t10-;/m0./s1
InChIKeyBACXXIDQBKZMBO-PPHPATTJSA-N
MW277.72 g/mol
LogP2.40
Rot. Bonds5

About [4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride

[4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride (PubChem CID 171230487) has the molecular formula C12H17ClFNO3 and a molecular weight of 277.72 g/mol. Its IUPAC name is [4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride
PubChem CID171230487
Molecular FormulaC12H17ClFNO3
Molecular Weight277.72 g/mol
Exact Mass277.09
IUPAC Name[4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride
SMILESCOc1cc([C@@H](N)CCF)ccc1OC(C)=O.Cl
InChIInChI=1S/C12H16FNO3.ClH/c1-8(15)17-11-4-3-9(7-12(11)16-2)10(14)5-6-13;/h3-4,7,10H,5-6,14H2,1-2H3;1H/t10-;/m0./s1
InChIKeyBACXXIDQBKZMBO-PPHPATTJSA-N
XLogP2.40
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230459
(1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171218870
[4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171210902
ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate
CID 171243336
[5-[(1R)-1-amino-2-hydroxyethyl]-2-methoxyphenyl] acetate
CID 66514971
[4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214079
[4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate
CID 171250068
(1S)-3-fluoro-1-(3-fluoro-4-methoxyphenyl)propan-1-amine;hydrochloride
CID 171221010
[4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171250065
4-amino-4-(3,4-dimethoxyphenyl)butanamide
CID 60862827
3-amino-3-(3,4-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 132961318
[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate
CID 100971541

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride?
The IUPAC name of [4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride (CID 171230487) is [4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride is COc1cc([C@@H](N)CCF)ccc1OC(C)=O.Cl.
What is the InChIKey of [4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride?
The InChIKey is BACXXIDQBKZMBO-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16FNO3.ClH/c1-8(15)17-11-4-3-9(7-12(11)16-2)10(14)5-6-13;/h3-4,7,10H,5-6,14H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of [4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride?
[4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride has a molecular weight of 277.72 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride is sourced from PubChem (CID 171230487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).