tert-butyl (3S,4R)-3-[[6-(benzimidazol-1-yl)-2-pyridinyl]amino]-4-phenylpyrrolidine-1-carboxylate

C27H29N5O2 — CID 154810664

IUPACtert-butyl (3S,4R)-3-[[6-(benzimidazol-1-yl)-2-pyridinyl]amino]-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Nc2cccc(-n3cnc4ccccc43)n2)[C@H](c2ccccc2)C1
InChIInChI=1S/C27H29N5O2/c1-27(2,3)34-26(33)31-16-20(19-10-5-4-6-11-19)22(17-31)29-24-14-9-15-25(30-24)32-18-28-21-12-7-8-13-23(21)32/h4-15,18,20,22H,16-17H2,1-3H3,(H,29,30)/t20-,22+/m0/s1
InChIKeyQCLZQUDCKJSERS-RBBKRZOGSA-N
MW455.56 g/mol
LogP5.24
Rot. Bonds4

About tert-butyl (3S,4R)-3-[[6-(benzimidazol-1-yl)-2-pyridinyl]amino]-4-phenylpyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-[[6-(benzimidazol-1-yl)-2-pyridinyl]amino]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 154810664) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[[6-(benzimidazol-1-yl)-2-pyridinyl]amino]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[[6-(benzimidazol-1-yl)-2-pyridinyl]amino]-4-phenylpyrrolidine-1-carboxylate
PubChem CID154810664
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Nametert-butyl (3S,4R)-3-[[6-(benzimidazol-1-yl)-2-pyridinyl]amino]-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Nc2cccc(-n3cnc4ccccc43)n2)[C@H](c2ccccc2)C1
InChIInChI=1S/C27H29N5O2/c1-27(2,3)34-26(33)31-16-20(19-10-5-4-6-11-19)22(17-31)29-24-14-9-15-25(30-24)32-18-28-21-12-7-8-13-23(21)32/h4-15,18,20,22H,16-17H2,1-3H3,(H,29,30)/t20-,22+/m0/s1
InChIKeyQCLZQUDCKJSERS-RBBKRZOGSA-N
XLogP5.24
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate
CID 158900770
tert-butyl (3S,4R)-3-(1,2-oxazol-3-ylmethylamino)-4-phenylpyrrolidine-1-carboxylate
CID 122141699
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
tert-butyl 4-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 56532103
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 66510823
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate
CID 176768614
tert-butyl 5-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate
CID 18375828
tert-butyl 4-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate
CID 70133251
tert-butyl (3R,4S)-3-phenyl-4-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 156839576
tert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate
CID 90717717
tert-butyl (3S,4S)-3-fluoro-4-[(6-imidazo[1,2-a]pyridin-3-yl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 166962136

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[[6-(benzimidazol-1-yl)-2-pyridinyl]amino]-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[[6-(benzimidazol-1-yl)-2-pyridinyl]amino]-4-phenylpyrrolidine-1-carboxylate (CID 154810664) is tert-butyl (3S,4R)-3-[[6-(benzimidazol-1-yl)-2-pyridinyl]amino]-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[[6-(benzimidazol-1-yl)-2-pyridinyl]amino]-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[[6-(benzimidazol-1-yl)-2-pyridinyl]amino]-4-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](Nc2cccc(-n3cnc4ccccc43)n2)[C@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-[[6-(benzimidazol-1-yl)-2-pyridinyl]amino]-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is QCLZQUDCKJSERS-RBBKRZOGSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-27(2,3)34-26(33)31-16-20(19-10-5-4-6-11-19)22(17-31)29-24-14-9-15-25(30-24)32-18-28-21-12-7-8-13-23(21)32/h4-15,18,20,22H,16-17H2,1-3H3,(H,29,30)/t20-,22+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-[[6-(benzimidazol-1-yl)-2-pyridinyl]amino]-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-[[6-(benzimidazol-1-yl)-2-pyridinyl]amino]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[[6-(benzimidazol-1-yl)-2-pyridinyl]amino]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154810664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).