(1S,2R,3S,4S)-3-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C17H20FNO3 — CID 124742944

IUPAC(1S,2R,3S,4S)-3-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC[C@H](C(=O)N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O)c1ccccc1F
InChIInChI=1S/C17H20FNO3/c1-9(12-4-2-3-5-13(12)18)16(20)19-15-11-7-6-10(8-11)14(15)17(21)22/h2-5,9-11,14-15H,6-8H2,1H3,(H,19,20)(H,21,22)/t9-,10-,11-,14+,15-/m0/s1
InChIKeyYKIIPOHWZGYJPN-YMYJPDDMSA-N
MW305.35 g/mol
LogP2.54
Rot. Bonds4

About (1S,2R,3S,4S)-3-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4S)-3-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124742944) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124742944
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name(1S,2R,3S,4S)-3-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC[C@H](C(=O)N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O)c1ccccc1F
InChIInChI=1S/C17H20FNO3/c1-9(12-4-2-3-5-13(12)18)16(20)19-15-11-7-6-10(8-11)14(15)17(21)22/h2-5,9-11,14-15H,6-8H2,1H3,(H,19,20)(H,21,22)/t9-,10-,11-,14+,15-/m0/s1
InChIKeyYKIIPOHWZGYJPN-YMYJPDDMSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 124742944) is (1S,2R,3S,4S)-3-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is C[C@H](C(=O)N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O)c1ccccc1F.
What is the InChIKey of (1S,2R,3S,4S)-3-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is YKIIPOHWZGYJPN-YMYJPDDMSA-N. The full InChI is InChI=1S/C17H20FNO3/c1-9(12-4-2-3-5-13(12)18)16(20)19-15-11-7-6-10(8-11)14(15)17(21)22/h2-5,9-11,14-15H,6-8H2,1H3,(H,19,20)(H,21,22)/t9-,10-,11-,14+,15-/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 305.35 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124742944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).