tert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C21H30N4O3 — CID 162501690

IUPACtert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(CCNC(=O)N3CC(c4cccnc4)C3)C2C1
InChIInChI=1S/C21H30N4O3/c1-21(2,3)28-20(27)25-12-17-16(18(17)13-25)6-8-23-19(26)24-10-15(11-24)14-5-4-7-22-9-14/h4-5,7,9,15-18H,6,8,10-13H2,1-3H3,(H,23,26)
InChIKeyYBFLYYFTHJKORX-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.69
Rot. Bonds4

About tert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 162501690) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is tert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID162501690
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Nametert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(CCNC(=O)N3CC(c4cccnc4)C3)C2C1
InChIInChI=1S/C21H30N4O3/c1-21(2,3)28-20(27)25-12-17-16(18(17)13-25)6-8-23-19(26)24-10-15(11-24)14-5-4-7-22-9-14/h4-5,7,9,15-18H,6,8,10-13H2,1-3H3,(H,23,26)
InChIKeyYBFLYYFTHJKORX-UHFFFAOYSA-N
XLogP2.69
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate
CID 145050678
tert-butyl (1S,5R)-6-[2-(furo[2,3-b]pyridine-2-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175942913
tert-butyl 6-[2-(furo[2,3-b]pyridine-2-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 146464396
tert-butyl 2-pyridin-3-ylmorpholine-4-carboxylate
CID 16737894
tert-butyl (3aR,6aS)-5-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 162501997
tert-butyl 6-[[1-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 162501956
tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70142250
tert-butyl 3-(5-ethyl-3-pyridinyl)azetidine-1-carboxylate
CID 140928431
tert-butyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-3-pyridin-3-ylpiperazine-1-carboxylate
CID 119040409
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10107410
tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629688

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 162501690) is tert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(CCNC(=O)N3CC(c4cccnc4)C3)C2C1.
What is the InChIKey of tert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is YBFLYYFTHJKORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-21(2,3)28-20(27)25-12-17-16(18(17)13-25)6-8-23-19(26)24-10-15(11-24)14-5-4-7-22-9-14/h4-5,7,9,15-18H,6,8,10-13H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 162501690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).