tert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate

C18H24FN3O2 — CID 133300912

IUPACtert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(CC1CCN(c2ccc(C#N)cc2F)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24FN3O2/c1-18(2,3)24-17(23)21(4)11-14-7-8-22(12-14)16-6-5-13(10-20)9-15(16)19/h5-6,9,14H,7-8,11-12H2,1-4H3
InChIKeyLRBNVPAJZVNCHR-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.39
Rot. Bonds3

About tert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 133300912) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
PubChem CID133300912
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Nametert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(CC1CCN(c2ccc(C#N)cc2F)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24FN3O2/c1-18(2,3)24-17(23)21(4)11-14-7-8-22(12-14)16-6-5-13(10-20)9-15(16)19/h5-6,9,14H,7-8,11-12H2,1-4H3
InChIKeyLRBNVPAJZVNCHR-UHFFFAOYSA-N
XLogP3.39
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
CID 114678508
tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 60563491
tert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 133300743
tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 86339983
2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate
CID 86797298
tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68991336
3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 62663101
(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 122505076
tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
tert-butyl N-methyl-N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-3-yl]methyl]carbamate
CID 55985959

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate (CID 133300912) is tert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate is CN(CC1CCN(c2ccc(C#N)cc2F)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate?
The InChIKey is LRBNVPAJZVNCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-18(2,3)24-17(23)21(4)11-14-7-8-22(12-14)16-6-5-13(10-20)9-15(16)19/h5-6,9,14H,7-8,11-12H2,1-4H3.
What are the key properties of tert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 333.41 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 133300912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).