2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-carbamoylpropanamide

C12H16FN3O3 — CID 78935934

IUPAC2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-carbamoylpropanamide
SMILESCC(Oc1cc(F)ccc1[C@H](C)N)C(=O)NC(N)=O
InChIInChI=1S/C12H16FN3O3/c1-6(14)9-4-3-8(13)5-10(9)19-7(2)11(17)16-12(15)18/h3-7H,14H2,1-2H3,(H3,15,16,17,18)/t6-,7?/m0/s1
InChIKeyJZRBSBRBDQQACP-PKPIPKONSA-N
MW269.28 g/mol
LogP0.81
Rot. Bonds4

About 2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-carbamoylpropanamide

2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-carbamoylpropanamide (PubChem CID 78935934) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-carbamoylpropanamide.

Molecular Properties

Compound Name2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-carbamoylpropanamide
PubChem CID78935934
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-carbamoylpropanamide
SMILESCC(Oc1cc(F)ccc1[C@H](C)N)C(=O)NC(N)=O
InChIInChI=1S/C12H16FN3O3/c1-6(14)9-4-3-8(13)5-10(9)19-7(2)11(17)16-12(15)18/h3-7H,14H2,1-2H3,(H3,15,16,17,18)/t6-,7?/m0/s1
InChIKeyJZRBSBRBDQQACP-PKPIPKONSA-N
XLogP0.81
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-carbamoyl-2-[2-[1-(ethylamino)ethyl]-5-fluorophenoxy]propanamide
CID 63066392
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(2-methylpropyl)propanamide
CID 63368087
2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-pentan-3-ylpropanamide
CID 63367985
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-butan-2-ylpropanamide
CID 63368153
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-prop-2-ynylpropanamide
CID 63368172
(1S)-1-(4-fluoro-2-propan-2-yloxyphenyl)ethanamine
CID 78935870
2-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]-N-(methylcarbamoyl)propanamide
CID 63366328
2-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-carbamoylpropanamide
CID 78937100
2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]propanamide
CID 63366141
(2S)-N-carbamoyl-2-(2-fluorophenoxy)propanamide
CID 7815239
2-[2-(1-aminoethyl)-5-fluorophenoxy]-N,N-diethylpropanamide
CID 63065663
(2R)-N-carbamoyl-2-(2-propan-2-ylphenoxy)propanamide
CID 95358323

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-carbamoylpropanamide?
The IUPAC name of 2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-carbamoylpropanamide (CID 78935934) is 2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-carbamoylpropanamide.
What is the SMILES notation for 2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-carbamoylpropanamide?
The canonical SMILES for 2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-carbamoylpropanamide is CC(Oc1cc(F)ccc1[C@H](C)N)C(=O)NC(N)=O.
What is the InChIKey of 2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-carbamoylpropanamide?
The InChIKey is JZRBSBRBDQQACP-PKPIPKONSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-6(14)9-4-3-8(13)5-10(9)19-7(2)11(17)16-12(15)18/h3-7H,14H2,1-2H3,(H3,15,16,17,18)/t6-,7?/m0/s1.
What are the key properties of 2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-carbamoylpropanamide?
2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-carbamoylpropanamide has a molecular weight of 269.28 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-carbamoylpropanamide is sourced from PubChem (CID 78935934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).