tert-butyl (2S)-1-[5-cyclopropyl-4-[2-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylate

C27H30Cl2FNO4 — CID 118649153

IUPACtert-butyl (2S)-1-[5-cyclopropyl-4-[2-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(CCOc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C27H30Cl2FNO4/c1-27(2,3)35-26(33)24-5-4-11-31(24)25(32)20-15-19(16-6-7-16)17(13-23(20)30)10-12-34-18-8-9-21(28)22(29)14-18/h8-9,13-16,24H,4-7,10-12H2,1-3H3/t24-/m0/s1
InChIKeyMQGKPLWXYIIDTR-DEOSSOPVSA-N
MW522.44 g/mol
LogP6.58
Rot. Bonds7

About tert-butyl (2S)-1-[5-cyclopropyl-4-[2-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[5-cyclopropyl-4-[2-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylate (PubChem CID 118649153) has the molecular formula C27H30Cl2FNO4 and a molecular weight of 522.44 g/mol. Its IUPAC name is tert-butyl (2S)-1-[5-cyclopropyl-4-[2-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[5-cyclopropyl-4-[2-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
PubChem CID118649153
Molecular FormulaC27H30Cl2FNO4
Molecular Weight522.44 g/mol
Exact Mass521.15
IUPAC Nametert-butyl (2S)-1-[5-cyclopropyl-4-[2-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(CCOc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C27H30Cl2FNO4/c1-27(2,3)35-26(33)24-5-4-11-31(24)25(32)20-15-19(16-6-7-16)17(13-23(20)30)10-12-34-18-8-9-21(28)22(29)14-18/h8-9,13-16,24H,4-7,10-12H2,1-3H3/t24-/m0/s1
InChIKeyMQGKPLWXYIIDTR-DEOSSOPVSA-N
XLogP6.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.44
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-1-[5-cyclopropyl-4-[2-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 129315162
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 (2S)-1-[5-cyclopropyl-4-[[(3S)-1-[1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 118653933
tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 80998275
(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 130184720
tert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate
CID 118653733
tert-butyl (2S)-1-[2-fluoro-5-methyl-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylate
CID 138699698
tert-butyl (2R)-1-(5-chloropyridine-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998555
methyl (2S)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 130192330
tert-butyl (2R)-1-(5-fluoropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 103774541
tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate
CID 115537654

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[5-cyclopropyl-4-[2-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[5-cyclopropyl-4-[2-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylate (CID 118649153) is tert-butyl (2S)-1-[5-cyclopropyl-4-[2-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[5-cyclopropyl-4-[2-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[5-cyclopropyl-4-[2-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(CCOc2ccc(Cl)c(Cl)c2)cc1F.
What is the InChIKey of tert-butyl (2S)-1-[5-cyclopropyl-4-[2-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylate?
The InChIKey is MQGKPLWXYIIDTR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30Cl2FNO4/c1-27(2,3)35-26(33)24-5-4-11-31(24)25(32)20-15-19(16-6-7-16)17(13-23(20)30)10-12-34-18-8-9-21(28)22(29)14-18/h8-9,13-16,24H,4-7,10-12H2,1-3H3/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[5-cyclopropyl-4-[2-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[5-cyclopropyl-4-[2-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylate has a molecular weight of 522.44 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[5-cyclopropyl-4-[2-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118649153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).