2-[[(3S)-1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid

C15H19FN4O2 — CID 129325354

IUPAC2-[[(3S)-1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
SMILESC[C@]1(NCC(=O)O)CCN(Cc2nc3c(F)cccc3[nH]2)C1
InChIInChI=1S/C15H19FN4O2/c1-15(17-7-13(21)22)5-6-20(9-15)8-12-18-11-4-2-3-10(16)14(11)19-12/h2-4,17H,5-9H2,1H3,(H,18,19)(H,21,22)/t15-/m0/s1
InChIKeyYKICFFCJUDIDFX-HNNXBMFYSA-N
MW306.34 g/mol
LogP1.34
Rot. Bonds5

About 2-[[(3S)-1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid

2-[[(3S)-1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid (PubChem CID 129325354) has the molecular formula C15H19FN4O2 and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-[[(3S)-1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
PubChem CID129325354
Molecular FormulaC15H19FN4O2
Molecular Weight306.34 g/mol
Exact Mass306.15
IUPAC Name2-[[(3S)-1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
SMILESC[C@]1(NCC(=O)O)CCN(Cc2nc3c(F)cccc3[nH]2)C1
InChIInChI=1S/C15H19FN4O2/c1-15(17-7-13(21)22)5-6-20(9-15)8-12-18-11-4-2-3-10(16)14(11)19-12/h2-4,17H,5-9H2,1H3,(H,18,19)(H,21,22)/t15-/m0/s1
InChIKeyYKICFFCJUDIDFX-HNNXBMFYSA-N
XLogP1.34
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid?
The IUPAC name of 2-[[(3S)-1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid (CID 129325354) is 2-[[(3S)-1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[(3S)-1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid is C[C@]1(NCC(=O)O)CCN(Cc2nc3c(F)cccc3[nH]2)C1.
What is the InChIKey of 2-[[(3S)-1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid?
The InChIKey is YKICFFCJUDIDFX-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H19FN4O2/c1-15(17-7-13(21)22)5-6-20(9-15)8-12-18-11-4-2-3-10(16)14(11)19-12/h2-4,17H,5-9H2,1H3,(H,18,19)(H,21,22)/t15-/m0/s1.
What are the key properties of 2-[[(3S)-1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid?
2-[[(3S)-1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid has a molecular weight of 306.34 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid is sourced from PubChem (CID 129325354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).