tert-butyl 2-[[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate

C24H29FN4O2 — CID 71631349

IUPACtert-butyl 2-[[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1nc2ccccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C24H29FN4O2/c1-24(2,3)31-23(30)28-14-6-7-19(28)15-26-22-27-20-8-4-5-9-21(20)29(22)16-17-10-12-18(25)13-11-17/h4-5,8-13,19H,6-7,14-16H2,1-3H3,(H,26,27)
InChIKeyKLZYENJBWSLYPC-UHFFFAOYSA-N
MW424.52 g/mol
LogP5.04
Rot. Bonds5

About tert-butyl 2-[[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 71631349) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is tert-butyl 2-[[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID71631349
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Nametert-butyl 2-[[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1nc2ccccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C24H29FN4O2/c1-24(2,3)31-23(30)28-14-6-7-19(28)15-26-22-27-20-8-4-5-9-21(20)29(22)16-17-10-12-18(25)13-11-17/h4-5,8-13,19H,6-7,14-16H2,1-3H3,(H,26,27)
InChIKeyKLZYENJBWSLYPC-UHFFFAOYSA-N
XLogP5.04
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 97176418
tert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97168193
tert-butyl 2-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 71634611
tert-butyl 2-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 71634609
tert-butyl 2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71631787
tert-butyl (3R)-3-[[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97176417
tert-butyl (3R)-3-[[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97172298
tert-butyl N-[[(2S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate
CID 97174261
tert-butyl (3S)-3-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97168195
tert-butyl (3S)-3-[[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97172295
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl (2S)-2-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97168205

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 71631349) is tert-butyl 2-[[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNc1nc2ccccc2n1Cc1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-[[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is KLZYENJBWSLYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-24(2,3)31-23(30)28-14-6-7-19(28)15-26-22-27-20-8-4-5-9-21(20)29(22)16-17-10-12-18(25)13-11-17/h4-5,8-13,19H,6-7,14-16H2,1-3H3,(H,26,27).
What are the key properties of tert-butyl 2-[[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71631349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).