ethyl (3S)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2-fluoropropanoate

C17H20FNO3 — CID 171250846

IUPACethyl (3S)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1c(OCC)ccc2ccccc12
InChIInChI=1S/C17H20FNO3/c1-3-21-13-10-9-11-7-5-6-8-12(11)14(13)16(19)15(18)17(20)22-4-2/h5-10,15-16H,3-4,19H2,1-2H3/t15?,16-/m0/s1
InChIKeyYMKZGFJFPZAYEW-LYKKTTPLSA-N
MW305.35 g/mol
LogP3.14
Rot. Bonds6

About ethyl (3S)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2-fluoropropanoate

ethyl (3S)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2-fluoropropanoate (PubChem CID 171250846) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2-fluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2-fluoropropanoate
PubChem CID171250846
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Nameethyl (3S)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1c(OCC)ccc2ccccc12
InChIInChI=1S/C17H20FNO3/c1-3-21-13-10-9-11-7-5-6-8-12(11)14(13)16(19)15(18)17(20)22-4-2/h5-10,15-16H,3-4,19H2,1-2H3/t15?,16-/m0/s1
InChIKeyYMKZGFJFPZAYEW-LYKKTTPLSA-N
XLogP3.14
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate
CID 171245373
methyl (2S)-2-amino-2-(2-ethoxynaphthalen-1-yl)acetate
CID 171213419
ethyl (3R)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2,2-difluoropropanoate;hydrochloride
CID 171244101
1-(2-ethoxynaphthalen-1-yl)propan-1-amine
CID 82263032
(1S)-1-(2-ethoxynaphthalen-1-yl)propan-1-amine
CID 95420558
(1R)-1-(2-ethoxynaphthalen-1-yl)-2,2,2-trifluoroethanamine
CID 66512241
(1R)-1-(2-ethoxynaphthalen-1-yl)propane-1,3-diamine;hydrochloride
CID 171213373
(1S)-1-(2-ethoxynaphthalen-1-yl)-2,2,2-trifluoroethanamine
CID 66512251
1-(2-ethoxynaphthalen-1-yl)-1-hydroxypropan-2-one
CID 142273790
(1R)-1-(2-ethoxynaphthalen-1-yl)propan-1-amine;hydrochloride
CID 171213379
(1S)-1-(2-ethoxynaphthalen-1-yl)ethanol
CID 95420561
(1S)-1-(2-ethoxynaphthalen-1-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171250833

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2-fluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2-fluoropropanoate (CID 171250846) is ethyl (3S)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2-fluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2-fluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2-fluoropropanoate is CCOC(=O)C(F)[C@@H](N)c1c(OCC)ccc2ccccc12.
What is the InChIKey of ethyl (3S)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2-fluoropropanoate?
The InChIKey is YMKZGFJFPZAYEW-LYKKTTPLSA-N. The full InChI is InChI=1S/C17H20FNO3/c1-3-21-13-10-9-11-7-5-6-8-12(11)14(13)16(19)15(18)17(20)22-4-2/h5-10,15-16H,3-4,19H2,1-2H3/t15?,16-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2-fluoropropanoate?
ethyl (3S)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2-fluoropropanoate has a molecular weight of 305.35 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2-fluoropropanoate is sourced from PubChem (CID 171250846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).