(3aR,4S,5S,6aR)-5-azido-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid

C16H24N4O4 — CID 155761166

IUPAC(3aR,4S,5S,6aR)-5-azido-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
SMILESC=CC[C@H]1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C[C@@]1(N=[N+]=[N-])C(=O)O
InChIInChI=1S/C16H24N4O4/c1-5-6-12-11-9-20(14(23)24-15(2,3)4)8-10(11)7-16(12,13(21)22)18-19-17/h5,10-12H,1,6-9H2,2-4H3,(H,21,22)/t10-,11+,12-,16-/m0/s1
InChIKeyKIWQBCCFWRVUPI-BUWBCJGYSA-N
MW336.39 g/mol
LogP3.20
Rot. Bonds4

About (3aR,4S,5S,6aR)-5-azido-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid

(3aR,4S,5S,6aR)-5-azido-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid (PubChem CID 155761166) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (3aR,4S,5S,6aR)-5-azido-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,5S,6aR)-5-azido-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
PubChem CID155761166
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name(3aR,4S,5S,6aR)-5-azido-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
SMILESC=CC[C@H]1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C[C@@]1(N=[N+]=[N-])C(=O)O
InChIInChI=1S/C16H24N4O4/c1-5-6-12-11-9-20(14(23)24-15(2,3)4)8-10(11)7-16(12,13(21)22)18-19-17/h5,10-12H,1,6-9H2,2-4H3,(H,21,22)/t10-,11+,12-,16-/m0/s1
InChIKeyKIWQBCCFWRVUPI-BUWBCJGYSA-N
XLogP3.20
TPSA115.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-phenylethyl] (3R,4S)-3-azido-1-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 164837590
(3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid
CID 129072489
tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 90224767
tert-butyl 3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 20780852
tert-butyl 8-ethenyl-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 130340834
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 3'-formylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclobutane]-2-carboxylate
CID 23565404
3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569421
tert-butyl (3S,4S)-3-azido-4-cyclopropylpyrrolidine-1-carboxylate
CID 134363687
tert-butyl 3-azido-4-cyclopropylpyrrolidine-1-carboxylate
CID 122590806
(2R,4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 66593351
tert-butyl 3-formyloxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 130367334

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,6aR)-5-azido-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aR,4S,5S,6aR)-5-azido-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid (CID 155761166) is (3aR,4S,5S,6aR)-5-azido-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aR,4S,5S,6aR)-5-azido-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aR,4S,5S,6aR)-5-azido-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid is C=CC[C@H]1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C[C@@]1(N=[N+]=[N-])C(=O)O.
What is the InChIKey of (3aR,4S,5S,6aR)-5-azido-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The InChIKey is KIWQBCCFWRVUPI-BUWBCJGYSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-5-6-12-11-9-20(14(23)24-15(2,3)4)8-10(11)7-16(12,13(21)22)18-19-17/h5,10-12H,1,6-9H2,2-4H3,(H,21,22)/t10-,11+,12-,16-/m0/s1.
What are the key properties of (3aR,4S,5S,6aR)-5-azido-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
(3aR,4S,5S,6aR)-5-azido-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6aR)-5-azido-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 155761166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).