4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile

C18H22FN3O — CID 95343486

IUPAC4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
SMILESCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1Cc1ccc(C#N)cc1F
InChIInChI=1S/C18H22FN3O/c1-13(23)22-9-3-5-18(22)17-4-2-8-21(17)12-15-7-6-14(11-20)10-16(15)19/h6-7,10,17-18H,2-5,8-9,12H2,1H3/t17-,18+/m0/s1
InChIKeySSWIEYSFLHNZRF-ZWKOTPCHSA-N
MW315.39 g/mol
LogP2.67
Rot. Bonds3

About 4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile

4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile (PubChem CID 95343486) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
PubChem CID95343486
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
SMILESCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1Cc1ccc(C#N)cc1F
InChIInChI=1S/C18H22FN3O/c1-13(23)22-9-3-5-18(22)17-4-2-8-21(17)12-15-7-6-14(11-20)10-16(15)19/h6-7,10,17-18H,2-5,8-9,12H2,1H3/t17-,18+/m0/s1
InChIKeySSWIEYSFLHNZRF-ZWKOTPCHSA-N
XLogP2.67
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 55259106
3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 62274768
2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 61009992
4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
CID 24698831
3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
CID 79687406
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile
CID 102726395
3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile
CID 94064168
1-[(2S)-2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95354140
2-[[(2R)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]indolizine-1-carbonitrile
CID 95613093
3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95327863
4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile
CID 79539115
4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
CID 98772775

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile (CID 95343486) is 4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile is CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1Cc1ccc(C#N)cc1F.
What is the InChIKey of 4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile?
The InChIKey is SSWIEYSFLHNZRF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-13(23)22-9-3-5-18(22)17-4-2-8-21(17)12-15-7-6-14(11-20)10-16(15)19/h6-7,10,17-18H,2-5,8-9,12H2,1H3/t17-,18+/m0/s1.
What are the key properties of 4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile?
4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile has a molecular weight of 315.39 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 95343486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).