tert-butyl 6-[[1-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C22H29N3O3 — CID 162501956

IUPACtert-butyl 6-[[1-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2CC1(NC(=O)/C=C/c2cccnc2)CC1
InChIInChI=1S/C22H29N3O3/c1-21(2,3)28-20(27)25-13-17-16(18(17)14-25)11-22(8-9-22)24-19(26)7-6-15-5-4-10-23-12-15/h4-7,10,12,16-18H,8-9,11,13-14H2,1-3H3,(H,24,26)/b7-6+
InChIKeyYUFABCSOTIRQCZ-VOTSOKGWSA-N
MW383.49 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl 6-[[1-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[[1-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 162501956) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is tert-butyl 6-[[1-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[1-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID162501956
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nametert-butyl 6-[[1-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2CC1(NC(=O)/C=C/c2cccnc2)CC1
InChIInChI=1S/C22H29N3O3/c1-21(2,3)28-20(27)25-13-17-16(18(17)14-25)11-22(8-9-22)24-19(26)7-6-15-5-4-10-23-12-15/h4-7,10,12,16-18H,8-9,11,13-14H2,1-3H3,(H,24,26)/b7-6+
InChIKeyYUFABCSOTIRQCZ-VOTSOKGWSA-N
XLogP3.25
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 6-[[1-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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 4-hydroxy-4-[(E)-2-pyridin-3-ylethenyl]piperidine-1-carboxylate
CID 58393206
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-pyridin-3-ylprop-2-enamide
CID 103954135
tert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 162501690
tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate
CID 145050678
tert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate
CID 54388748
methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate
CID 43423203
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
(E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-pyridin-3-ylprop-2-enamide
CID 113343229
tert-butyl 4-[3-(6-chloro-3-pyridinyl)prop-2-enoyl]-3-pyridin-3-ylpiperazine-1-carboxylate
CID 126810759
tert-butyl 4-[5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
CID 11233605
(E)-N-[2-(3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[1-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[[1-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 162501956) is tert-butyl 6-[[1-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[[1-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[[1-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(C1)C2CC1(NC(=O)/C=C/c2cccnc2)CC1.
What is the InChIKey of tert-butyl 6-[[1-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is YUFABCSOTIRQCZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-21(2,3)28-20(27)25-13-17-16(18(17)14-25)11-22(8-9-22)24-19(26)7-6-15-5-4-10-23-12-15/h4-7,10,12,16-18H,8-9,11,13-14H2,1-3H3,(H,24,26)/b7-6+.
What are the key properties of tert-butyl 6-[[1-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[[1-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[1-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 162501956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).