tert-butyl 2-amino-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]imidazole-1-carboxylate

C24H35N5O4 — CID 122191087

IUPACtert-butyl 2-amino-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNc1ccc(-c2cn(C(=O)OC(C)(C)C)c(N)n2)cc1
InChIInChI=1S/C24H35N5O4/c1-23(2,3)32-21(30)28-13-7-8-18(28)14-26-17-11-9-16(10-12-17)19-15-29(20(25)27-19)22(31)33-24(4,5)6/h9-12,15,18,26H,7-8,13-14H2,1-6H3,(H2,25,27)/t18-/m0/s1
InChIKeyQMJJUWFGTHBCCU-SFHVURJKSA-N
MW457.58 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl 2-amino-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]imidazole-1-carboxylate

tert-butyl 2-amino-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]imidazole-1-carboxylate (PubChem CID 122191087) has the molecular formula C24H35N5O4 and a molecular weight of 457.58 g/mol. Its IUPAC name is tert-butyl 2-amino-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]imidazole-1-carboxylate
PubChem CID122191087
Molecular FormulaC24H35N5O4
Molecular Weight457.58 g/mol
Exact Mass457.27
IUPAC Nametert-butyl 2-amino-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNc1ccc(-c2cn(C(=O)OC(C)(C)C)c(N)n2)cc1
InChIInChI=1S/C24H35N5O4/c1-23(2,3)32-21(30)28-13-7-8-18(28)14-26-17-11-9-16(10-12-17)19-15-29(20(25)27-19)22(31)33-24(4,5)6/h9-12,15,18,26H,7-8,13-14H2,1-6H3,(H2,25,27)/t18-/m0/s1
InChIKeyQMJJUWFGTHBCCU-SFHVURJKSA-N
XLogP4.73
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
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CID 106636403
tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate
CID 106637002
tert-butyl 2-amino-4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazole-1-carboxylate
CID 122191377
tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane
CID 161106322
tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655
tert-butyl 2-[[4-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 106634321
tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 10564494
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
tert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate
CID 107700259
tert-butyl 2-[(3-chloro-4-hydroxyanilino)methyl]pyrrolidine-1-carboxylate
CID 107678338
tert-butyl 2-[(4-chloro-3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106637428

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-amino-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]imidazole-1-carboxylate (CID 122191087) is tert-butyl 2-amino-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-amino-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]imidazole-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CNc1ccc(-c2cn(C(=O)OC(C)(C)C)c(N)n2)cc1.
What is the InChIKey of tert-butyl 2-amino-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]imidazole-1-carboxylate?
The InChIKey is QMJJUWFGTHBCCU-SFHVURJKSA-N. The full InChI is InChI=1S/C24H35N5O4/c1-23(2,3)32-21(30)28-13-7-8-18(28)14-26-17-11-9-16(10-12-17)19-15-29(20(25)27-19)22(31)33-24(4,5)6/h9-12,15,18,26H,7-8,13-14H2,1-6H3,(H2,25,27)/t18-/m0/s1.
What are the key properties of tert-butyl 2-amino-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]imidazole-1-carboxylate?
tert-butyl 2-amino-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]imidazole-1-carboxylate has a molecular weight of 457.58 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]imidazole-1-carboxylate is sourced from PubChem (CID 122191087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).