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

C22H31N3O3 — CID 162501997

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(CCNC(=O)/C=C/c3cccnc3)C[C@H]2C1
InChIInChI=1S/C22H31N3O3/c1-22(2,3)28-21(27)25-14-18-11-17(12-19(18)15-25)8-10-24-20(26)7-6-16-5-4-9-23-13-16/h4-7,9,13,17-19H,8,10-12,14-15H2,1-3H3,(H,24,26)/b7-6+/t17?,18-,19+
InChIKeyFEOWJNLWJVEOFE-BQPQQLJHSA-N
MW385.51 g/mol
LogP3.49
Rot. Bonds5

About 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

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 (PubChem CID 162501997) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID162501997
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(CCNC(=O)/C=C/c3cccnc3)C[C@H]2C1
InChIInChI=1S/C22H31N3O3/c1-22(2,3)28-21(27)25-14-18-11-17(12-19(18)15-25)8-10-24-20(26)7-6-16-5-4-9-23-13-16/h4-7,9,13,17-19H,8,10-12,14-15H2,1-3H3,(H,24,26)/b7-6+/t17?,18-,19+
InChIKeyFEOWJNLWJVEOFE-BQPQQLJHSA-N
XLogP3.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl 6-[[1-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 162501956
(E)-N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 10150273
(Z)-N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 68649842
(E)-N-[4-(1-acetylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 10236764
tert-butyl 5-[(pyridin-3-ylmethylcarbamoylamino)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 162502080
(E)-N-[2-(3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501818
N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 54177071
(E)-N-(2-hydroxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 43416816
methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate
CID 43423203
(E)-N-[2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501692
N-[6-(1-benzoylpiperidin-4-yl)hexyl]-3-pyridin-3-ylprop-2-enamide
CID 68649734
N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide;hydrochloride
CID 146159435

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C[C@H]2CC(CCNC(=O)/C=C/c3cccnc3)C[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is FEOWJNLWJVEOFE-BQPQQLJHSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-22(2,3)28-21(27)25-14-18-11-17(12-19(18)15-25)8-10-24-20(26)7-6-16-5-4-9-23-13-16/h4-7,9,13,17-19H,8,10-12,14-15H2,1-3H3,(H,24,26)/b7-6+/t17?,18-,19+.
What are the key properties of 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?
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 has a molecular weight of 385.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162501997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).