trans-(1R,2S)-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid

C13H14FNO3 — CID 154807680

IUPACtrans-(1R,2S)-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(Cc1cccc(F)c1)NC[C@H]1C[C@H]1C(=O)O
InChIInChI=1S/C13H14FNO3/c14-10-3-1-2-8(4-10)5-12(16)15-7-9-6-11(9)13(17)18/h1-4,9,11H,5-7H2,(H,15,16)(H,17,18)/t9-,11-/m1/s1
InChIKeyINCSJBKYPIUAFZ-MWLCHTKSSA-N
MW251.26 g/mol
LogP1.21
Rot. Bonds5

About trans-(1R,2S)-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 154807680) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is trans-(1R,2S)-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID154807680
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Nametrans-(1R,2S)-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(Cc1cccc(F)c1)NC[C@H]1C[C@H]1C(=O)O
InChIInChI=1S/C13H14FNO3/c14-10-3-1-2-8(4-10)5-12(16)15-7-9-6-11(9)13(17)18/h1-4,9,11H,5-7H2,(H,15,16)(H,17,18)/t9-,11-/m1/s1
InChIKeyINCSJBKYPIUAFZ-MWLCHTKSSA-N
XLogP1.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
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2-(3-fluorophenyl)-N-[(3-methylpiperidin-2-yl)methyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 154807680) is trans-(1R,2S)-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid is O=C(Cc1cccc(F)c1)NC[C@H]1C[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2S)-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is INCSJBKYPIUAFZ-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H14FNO3/c14-10-3-1-2-8(4-10)5-12(16)15-7-9-6-11(9)13(17)18/h1-4,9,11H,5-7H2,(H,15,16)(H,17,18)/t9-,11-/m1/s1.
What are the key properties of trans-(1R,2S)-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 154807680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).