(2S,4S)-1-[2-[2-(1-benzofuran-2-yl)propan-2-ylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C18H20FN3O2 — CID 44560155

IUPAC(2S,4S)-1-[2-[2-(1-benzofuran-2-yl)propan-2-ylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(NCC(=O)N1C[C@@H](F)C[C@H]1C#N)c1cc2ccccc2o1
InChIInChI=1S/C18H20FN3O2/c1-18(2,16-7-12-5-3-4-6-15(12)24-16)21-10-17(23)22-11-13(19)8-14(22)9-20/h3-7,13-14,21H,8,10-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyPGMJGCLXTLSETF-KBPBESRZSA-N
MW329.38 g/mol
LogP2.72
Rot. Bonds4

About (2S,4S)-1-[2-[2-(1-benzofuran-2-yl)propan-2-ylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[2-(1-benzofuran-2-yl)propan-2-ylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 44560155) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is (2S,4S)-1-[2-[2-(1-benzofuran-2-yl)propan-2-ylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[2-(1-benzofuran-2-yl)propan-2-ylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID44560155
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name(2S,4S)-1-[2-[2-(1-benzofuran-2-yl)propan-2-ylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(NCC(=O)N1C[C@@H](F)C[C@H]1C#N)c1cc2ccccc2o1
InChIInChI=1S/C18H20FN3O2/c1-18(2,16-7-12-5-3-4-6-15(12)24-16)21-10-17(23)22-11-13(19)8-14(22)9-20/h3-7,13-14,21H,8,10-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyPGMJGCLXTLSETF-KBPBESRZSA-N
XLogP2.72
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[2-(1-benzofuran-2-yl)propan-2-ylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[2-(1-benzofuran-2-yl)propan-2-ylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 44560155) is (2S,4S)-1-[2-[2-(1-benzofuran-2-yl)propan-2-ylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[2-(1-benzofuran-2-yl)propan-2-ylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[2-(1-benzofuran-2-yl)propan-2-ylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is CC(C)(NCC(=O)N1C[C@@H](F)C[C@H]1C#N)c1cc2ccccc2o1.
What is the InChIKey of (2S,4S)-1-[2-[2-(1-benzofuran-2-yl)propan-2-ylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is PGMJGCLXTLSETF-KBPBESRZSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-18(2,16-7-12-5-3-4-6-15(12)24-16)21-10-17(23)22-11-13(19)8-14(22)9-20/h3-7,13-14,21H,8,10-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[2-(1-benzofuran-2-yl)propan-2-ylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[2-(1-benzofuran-2-yl)propan-2-ylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 329.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[2-(1-benzofuran-2-yl)propan-2-ylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 44560155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).