(5S)-4-(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)-2-(2,2-dimethylpropyl)-5-methylpyrrolidine-3-carbonitrile

C17H24ClFN2 — CID 170571653

IUPAC(5S)-4-(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)-2-(2,2-dimethylpropyl)-5-methylpyrrolidine-3-carbonitrile
SMILESC[C@@H]1NC(CC(C)(C)C)C(C#N)C1C1CC=CC(Cl)=C1F
InChIInChI=1S/C17H24ClFN2/c1-10-15(11-6-5-7-13(18)16(11)19)12(9-20)14(21-10)8-17(2,3)4/h5,7,10-12,14-15,21H,6,8H2,1-4H3/t10-,11?,12?,14?,15?/m0/s1
InChIKeyMCNPZNDSCNYHKY-CMGCRTJDSA-N
MW310.84 g/mol
LogP4.53
Rot. Bonds2

About (5S)-4-(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)-2-(2,2-dimethylpropyl)-5-methylpyrrolidine-3-carbonitrile

(5S)-4-(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)-2-(2,2-dimethylpropyl)-5-methylpyrrolidine-3-carbonitrile (PubChem CID 170571653) has the molecular formula C17H24ClFN2 and a molecular weight of 310.84 g/mol. Its IUPAC name is (5S)-4-(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)-2-(2,2-dimethylpropyl)-5-methylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(5S)-4-(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)-2-(2,2-dimethylpropyl)-5-methylpyrrolidine-3-carbonitrile
PubChem CID170571653
Molecular FormulaC17H24ClFN2
Molecular Weight310.84 g/mol
Exact Mass310.16
IUPAC Name(5S)-4-(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)-2-(2,2-dimethylpropyl)-5-methylpyrrolidine-3-carbonitrile
SMILESC[C@@H]1NC(CC(C)(C)C)C(C#N)C1C1CC=CC(Cl)=C1F
InChIInChI=1S/C17H24ClFN2/c1-10-15(11-6-5-7-13(18)16(11)19)12(9-20)14(21-10)8-17(2,3)4/h5,7,10-12,14-15,21H,6,8H2,1-4H3/t10-,11?,12?,14?,15?/m0/s1
InChIKeyMCNPZNDSCNYHKY-CMGCRTJDSA-N
XLogP4.53
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.84
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-Chloro-2-fluorohexa-2,4-dien-3-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 123315115
2-Tert-butyl-4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carbonitrile
CID 129059482
4-[(2Z,4Z)-1-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 129059617
2-[5-[(1E,3E,5E)-1-chloro-6-fluoroocta-1,3,5-trien-3-yl]pyrrolidin-2-yl]-2-methylpropanenitrile
CID 138494369
(2S,4S)-4-[(2Z,4Z,6E)-7-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 146510619
(2S,5R)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-propan-2-ylpyrrolidine
CID 146633880
4-[(3Z)-5-chloro-4-fluorohexa-1,3,5-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 155188691
(5S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-(2,3-dimethylbutyl)-2-ethenylpyrrolidine
CID 156157216
4-(3-Chloro-2-fluorocyclohexa-1,5-dien-1-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 143958654
4-(4-Chloro-3-fluoro-2-methylcyclohepta-2,4,6-trien-1-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 143958668
4-[(3Z,5E)-6-chloro-7-fluorohepta-3,5-dien-2-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 143958743
4-(3-Chloro-2-fluorocyclohexa-1,5-dien-1-yl)-2-(2,2-dimethylbut-3-enyl)pyrrolidine-3-carbonitrile
CID 143958873

Frequently Asked Questions

What is the IUPAC name of (5S)-4-(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)-2-(2,2-dimethylpropyl)-5-methylpyrrolidine-3-carbonitrile?
The IUPAC name of (5S)-4-(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)-2-(2,2-dimethylpropyl)-5-methylpyrrolidine-3-carbonitrile (CID 170571653) is (5S)-4-(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)-2-(2,2-dimethylpropyl)-5-methylpyrrolidine-3-carbonitrile.
What is the SMILES notation for (5S)-4-(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)-2-(2,2-dimethylpropyl)-5-methylpyrrolidine-3-carbonitrile?
The canonical SMILES for (5S)-4-(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)-2-(2,2-dimethylpropyl)-5-methylpyrrolidine-3-carbonitrile is C[C@@H]1NC(CC(C)(C)C)C(C#N)C1C1CC=CC(Cl)=C1F.
What is the InChIKey of (5S)-4-(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)-2-(2,2-dimethylpropyl)-5-methylpyrrolidine-3-carbonitrile?
The InChIKey is MCNPZNDSCNYHKY-CMGCRTJDSA-N. The full InChI is InChI=1S/C17H24ClFN2/c1-10-15(11-6-5-7-13(18)16(11)19)12(9-20)14(21-10)8-17(2,3)4/h5,7,10-12,14-15,21H,6,8H2,1-4H3/t10-,11?,12?,14?,15?/m0/s1.
What are the key properties of (5S)-4-(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)-2-(2,2-dimethylpropyl)-5-methylpyrrolidine-3-carbonitrile?
(5S)-4-(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)-2-(2,2-dimethylpropyl)-5-methylpyrrolidine-3-carbonitrile has a molecular weight of 310.84 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)-2-(2,2-dimethylpropyl)-5-methylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 170571653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).