tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate

C28H31N3O2 — CID 59404392

IUPACtert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2c[nH]c3ccccc23)[C@H](c2cn3c4c(cccc24)CCC3)C1
InChIInChI=1S/C28H31N3O2/c1-28(2,3)33-27(32)31-16-23(21-14-29-25-12-5-4-10-19(21)25)24(17-31)22-15-30-13-7-9-18-8-6-11-20(22)26(18)30/h4-6,8,10-12,14-15,23-24,29H,7,9,13,16-17H2,1-3H3/t23-,24-/m0/s1
InChIKeyWDXWMLQZMXBSAP-ZEQRLZLVSA-N
MW441.58 g/mol
LogP6.19
Rot. Bonds2

About tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate (PubChem CID 59404392) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate
PubChem CID59404392
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Nametert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2c[nH]c3ccccc23)[C@H](c2cn3c4c(cccc24)CCC3)C1
InChIInChI=1S/C28H31N3O2/c1-28(2,3)33-27(32)31-16-23(21-14-29-25-12-5-4-10-19(21)25)24(17-31)22-15-30-13-7-9-18-8-6-11-20(22)26(18)30/h4-6,8,10-12,14-15,23-24,29H,7,9,13,16-17H2,1-3H3/t23-,24-/m0/s1
InChIKeyWDXWMLQZMXBSAP-ZEQRLZLVSA-N
XLogP6.19
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate (CID 59404392) is tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](c2c[nH]c3ccccc23)[C@H](c2cn3c4c(cccc24)CCC3)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is WDXWMLQZMXBSAP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-28(2,3)33-27(32)31-16-23(21-14-29-25-12-5-4-10-19(21)25)24(17-31)22-15-30-13-7-9-18-8-6-11-20(22)26(18)30/h4-6,8,10-12,14-15,23-24,29H,7,9,13,16-17H2,1-3H3/t23-,24-/m0/s1.
What are the key properties of tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 441.58 g/mol, XLogP of 6.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 59404392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).