tert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate

C27H36F3NO4 — CID 129315162

IUPACtert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
SMILESCC1(COc2cc(F)c(C(=O)N3CCCC3C(=O)OC(C)(C)C)cc2C2CC2)CCC(F)(F)CC1
InChIInChI=1S/C27H36F3NO4/c1-25(2,3)35-24(33)21-6-5-13-31(21)23(32)19-14-18(17-7-8-17)22(15-20(19)28)34-16-26(4)9-11-27(29,30)12-10-26/h14-15,17,21H,5-13,16H2,1-4H3
InChIKeyRCBIFBNIVURKMD-UHFFFAOYSA-N
MW495.58 g/mol
LogP6.24
Rot. Bonds6

About tert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate

tert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate (PubChem CID 129315162) has the molecular formula C27H36F3NO4 and a molecular weight of 495.58 g/mol. Its IUPAC name is tert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
PubChem CID129315162
Molecular FormulaC27H36F3NO4
Molecular Weight495.58 g/mol
Exact Mass495.26
IUPAC Nametert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
SMILESCC1(COc2cc(F)c(C(=O)N3CCCC3C(=O)OC(C)(C)C)cc2C2CC2)CCC(F)(F)CC1
InChIInChI=1S/C27H36F3NO4/c1-25(2,3)35-24(33)21-6-5-13-31(21)23(32)19-14-18(17-7-8-17)22(15-20(19)28)34-16-26(4)9-11-27(29,30)12-10-26/h14-15,17,21H,5-13,16H2,1-4H3
InChIKeyRCBIFBNIVURKMD-UHFFFAOYSA-N
XLogP6.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 130184706
tert-butyl (2S)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 118653917
tert-butyl (2S)-1-[4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylate;sulfane
CID 159934890
tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate
CID 118111001
tert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate
CID 118653733
tert-butyl (2S)-1-[5-cyclopropyl-4-[[(3S)-1-[1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 118653933
(2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
CID 118653560
tert-butyl (2S)-1-[5-cyclopropyl-4-[2-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 118649153
tert-butyl (2S)-1-[2-fluoro-5-methyl-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylate
CID 138699698
(2S)-1-[5-cyclopropyl-2-fluoro-4-[(1,5,7-trifluoro-3-tricyclo[3.3.1.03,7]nonanyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
CID 138699680
(2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 137442505
tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate
CID 118353600

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate (CID 129315162) is tert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate is CC1(COc2cc(F)c(C(=O)N3CCCC3C(=O)OC(C)(C)C)cc2C2CC2)CCC(F)(F)CC1.
What is the InChIKey of tert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate?
The InChIKey is RCBIFBNIVURKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3NO4/c1-25(2,3)35-24(33)21-6-5-13-31(21)23(32)19-14-18(17-7-8-17)22(15-20(19)28)34-16-26(4)9-11-27(29,30)12-10-26/h14-15,17,21H,5-13,16H2,1-4H3.
What are the key properties of tert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate?
tert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 129315162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).