tert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate

C20H26N4O4 — CID 163403647

IUPACtert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cnc(CNC(=O)OCc3ccccc3)[nH]2)C1
InChIInChI=1S/C20H26N4O4/c1-20(2,3)28-19(26)24-11-15(12-24)16-9-21-17(23-16)10-22-18(25)27-13-14-7-5-4-6-8-14/h4-9,15H,10-13H2,1-3H3,(H,21,23)(H,22,25)
InChIKeyOXXXZEXVERMQNN-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate

tert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate (PubChem CID 163403647) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is tert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate
PubChem CID163403647
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Nametert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cnc(CNC(=O)OCc3ccccc3)[nH]2)C1
InChIInChI=1S/C20H26N4O4/c1-20(2,3)28-19(26)24-11-15(12-24)16-9-21-17(23-16)10-22-18(25)27-13-14-7-5-4-6-8-14/h4-9,15H,10-13H2,1-3H3,(H,21,23)(H,22,25)
InChIKeyOXXXZEXVERMQNN-UHFFFAOYSA-N
XLogP3.17
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate
CID 163403835
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate
CID 163373851
tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 129314133
benzyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate
CID 66620708
tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
CID 59026132
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
tert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate
CID 164734647
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate (CID 163403647) is tert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cnc(CNC(=O)OCc3ccccc3)[nH]2)C1.
What is the InChIKey of tert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate?
The InChIKey is OXXXZEXVERMQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-20(2,3)28-19(26)24-11-15(12-24)16-9-21-17(23-16)10-22-18(25)27-13-14-7-5-4-6-8-14/h4-9,15H,10-13H2,1-3H3,(H,21,23)(H,22,25).
What are the key properties of tert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate?
tert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate is sourced from PubChem (CID 163403647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).