benzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate

C24H35BN4O4 — CID 155761163

IUPACbenzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
SMILESCC1(C)OB(CCC[C@H]2[C@@H]3CNC[C@@H]3C[C@@]2(N=[N+]=[N-])C(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C24H35BN4O4/c1-22(2)23(3,4)33-25(32-22)12-8-11-20-19-15-27-14-18(19)13-24(20,28-29-26)21(30)31-16-17-9-6-5-7-10-17/h5-7,9-10,18-20,27H,8,11-16H2,1-4H3/t18-,19+,20-,24-/m0/s1
InChIKeyFZZGDPPIGVUESP-VKDGWMQASA-N
MW454.38 g/mol
LogP4.51
Rot. Bonds8

About benzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate

benzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate (PubChem CID 155761163) has the molecular formula C24H35BN4O4 and a molecular weight of 454.38 g/mol. Its IUPAC name is benzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
PubChem CID155761163
Molecular FormulaC24H35BN4O4
Molecular Weight454.38 g/mol
Exact Mass454.28
IUPAC Namebenzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
SMILESCC1(C)OB(CCC[C@H]2[C@@H]3CNC[C@@H]3C[C@@]2(N=[N+]=[N-])C(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C24H35BN4O4/c1-22(2)23(3,4)33-25(32-22)12-8-11-20-19-15-27-14-18(19)13-24(20,28-29-26)21(30)31-16-17-9-6-5-7-10-17/h5-7,9-10,18-20,27H,8,11-16H2,1-4H3/t18-,19+,20-,24-/m0/s1
InChIKeyFZZGDPPIGVUESP-VKDGWMQASA-N
XLogP4.51
TPSA105.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze benzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate with MolForge

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Related Compounds

benzyl (3aR,4S,5S,6aR)-5-azido-2-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate
CID 162445592
benzyl (4R)-4-phenylmethoxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate
CID 174193032
benzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate
CID 146282540
2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate
CID 155755429
2-O-benzyl 1-O-tert-butyl 4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate
CID 172795903
benzyl 3-amino-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate
CID 175045706
benzyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate
CID 153335198
(3aR,4S,6aR)-5-azido-5-benzyl-4-(3,3-dimethyl-2-methylidenebutyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 146277008
1-O-benzyl 2-O-methyl (2R,3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793078
benzyl (3R,4S)-1-[(2S)-2-aminopropanoyl]-3-azido-4-butylpyrrolidine-3-carboxylate
CID 129088378
CID 157388683
CID 157388683
trans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate
CID 167654559

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate?
The IUPAC name of benzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate (CID 155761163) is benzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate.
What is the SMILES notation for benzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate?
The canonical SMILES for benzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate is CC1(C)OB(CCC[C@H]2[C@@H]3CNC[C@@H]3C[C@@]2(N=[N+]=[N-])C(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of benzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate?
The InChIKey is FZZGDPPIGVUESP-VKDGWMQASA-N. The full InChI is InChI=1S/C24H35BN4O4/c1-22(2)23(3,4)33-25(32-22)12-8-11-20-19-15-27-14-18(19)13-24(20,28-29-26)21(30)31-16-17-9-6-5-7-10-17/h5-7,9-10,18-20,27H,8,11-16H2,1-4H3/t18-,19+,20-,24-/m0/s1.
What are the key properties of benzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate?
benzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate has a molecular weight of 454.38 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate is sourced from PubChem (CID 155761163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).