tert-butyl (3aR,6aS)-5-[[6-(4-acetamidophenyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C24H31N5O3 — CID 156511275

IUPACtert-butyl (3aR,6aS)-5-[[6-(4-acetamidophenyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(=O)Nc1ccc(-c2ccc(NC3C[C@@H]4CN(C(=O)OC(C)(C)C)C[C@@H]4C3)nn2)cc1
InChIInChI=1S/C24H31N5O3/c1-15(30)25-19-7-5-16(6-8-19)21-9-10-22(28-27-21)26-20-11-17-13-29(14-18(17)12-20)23(31)32-24(2,3)4/h5-10,17-18,20H,11-14H2,1-4H3,(H,25,30)(H,26,28)/t17-,18+,20?
InChIKeyBAZULYHSDKFWRO-UFRUDQCGSA-N
MW437.54 g/mol
LogP4.16
Rot. Bonds4

About tert-butyl (3aR,6aS)-5-[[6-(4-acetamidophenyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aR,6aS)-5-[[6-(4-acetamidophenyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 156511275) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl (3aR,6aS)-5-[[6-(4-acetamidophenyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aS)-5-[[6-(4-acetamidophenyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID156511275
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Nametert-butyl (3aR,6aS)-5-[[6-(4-acetamidophenyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(=O)Nc1ccc(-c2ccc(NC3C[C@@H]4CN(C(=O)OC(C)(C)C)C[C@@H]4C3)nn2)cc1
InChIInChI=1S/C24H31N5O3/c1-15(30)25-19-7-5-16(6-8-19)21-9-10-22(28-27-21)26-20-11-17-13-29(14-18(17)12-20)23(31)32-24(2,3)4/h5-10,17-18,20H,11-14H2,1-4H3,(H,25,30)(H,26,28)/t17-,18+,20?
InChIKeyBAZULYHSDKFWRO-UFRUDQCGSA-N
XLogP4.16
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aR,6aS)-5-[[6-(4-acetamidophenyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate
CID 146078205
tert-butyl (3aS,6aR)-5-[(5-iodopyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 156511261
tert-butyl (3aR,6aS)-5-acetamido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 58147613
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
acetamide;tert-butyl (1R,5S)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 143874394
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 3-[4-(1H-pyrazol-5-yl)anilino]azetidine-1-carboxylate
CID 103645667
tert-butyl (3aS,6aR)-5-[(4-chlorothieno[2,3-d]pyridazin-7-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 171043568
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
CID 63302717
tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate
CID 63440330
tert-butyl (3aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69032277
tert-butyl 5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 22594656

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aS)-5-[[6-(4-acetamidophenyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,6aS)-5-[[6-(4-acetamidophenyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 156511275) is tert-butyl (3aR,6aS)-5-[[6-(4-acetamidophenyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aS)-5-[[6-(4-acetamidophenyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aS)-5-[[6-(4-acetamidophenyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(=O)Nc1ccc(-c2ccc(NC3C[C@@H]4CN(C(=O)OC(C)(C)C)C[C@@H]4C3)nn2)cc1.
What is the InChIKey of tert-butyl (3aR,6aS)-5-[[6-(4-acetamidophenyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is BAZULYHSDKFWRO-UFRUDQCGSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-15(30)25-19-7-5-16(6-8-19)21-9-10-22(28-27-21)26-20-11-17-13-29(14-18(17)12-20)23(31)32-24(2,3)4/h5-10,17-18,20H,11-14H2,1-4H3,(H,25,30)(H,26,28)/t17-,18+,20?.
What are the key properties of tert-butyl (3aR,6aS)-5-[[6-(4-acetamidophenyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aR,6aS)-5-[[6-(4-acetamidophenyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aS)-5-[[6-(4-acetamidophenyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 156511275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).