tert-butyl (2S)-2-[5-(4-chloro-2,5-difluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C18H22ClF2N3O2 — CID 70850407

IUPACtert-butyl (2S)-2-[5-(4-chloro-2,5-difluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(c2cc(F)c(Cl)cc2F)N1
InChIInChI=1S/C18H22ClF2N3O2/c1-18(2,3)26-17(25)24-6-4-5-15(24)16-22-9-14(23-16)10-7-13(21)11(19)8-12(10)20/h7-8,14-15H,4-6,9H2,1-3H3,(H,22,23)/t14?,15-/m0/s1
InChIKeySNOGEWJIXSPKBR-LOACHALJSA-N
MW385.84 g/mol
LogP4.06
Rot. Bonds2

About tert-butyl (2S)-2-[5-(4-chloro-2,5-difluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(4-chloro-2,5-difluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 70850407) has the molecular formula C18H22ClF2N3O2 and a molecular weight of 385.84 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(4-chloro-2,5-difluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(4-chloro-2,5-difluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID70850407
Molecular FormulaC18H22ClF2N3O2
Molecular Weight385.84 g/mol
Exact Mass385.14
IUPAC Nametert-butyl (2S)-2-[5-(4-chloro-2,5-difluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(c2cc(F)c(Cl)cc2F)N1
InChIInChI=1S/C18H22ClF2N3O2/c1-18(2,3)26-17(25)24-6-4-5-15(24)16-22-9-14(23-16)10-7-13(21)11(19)8-12(10)20/h7-8,14-15H,4-6,9H2,1-3H3,(H,22,23)/t14?,15-/m0/s1
InChIKeySNOGEWJIXSPKBR-LOACHALJSA-N
XLogP4.06
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(4-chloro-2,5-difluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(4-chloro-2,5-difluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 70850407) is tert-butyl (2S)-2-[5-(4-chloro-2,5-difluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(4-chloro-2,5-difluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(4-chloro-2,5-difluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(c2cc(F)c(Cl)cc2F)N1.
What is the InChIKey of tert-butyl (2S)-2-[5-(4-chloro-2,5-difluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is SNOGEWJIXSPKBR-LOACHALJSA-N. The full InChI is InChI=1S/C18H22ClF2N3O2/c1-18(2,3)26-17(25)24-6-4-5-15(24)16-22-9-14(23-16)10-7-13(21)11(19)8-12(10)20/h7-8,14-15H,4-6,9H2,1-3H3,(H,22,23)/t14?,15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(4-chloro-2,5-difluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(4-chloro-2,5-difluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 385.84 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(4-chloro-2,5-difluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70850407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).