(3R)-2,2-ditert-butyl-3H-1-benzofuran-3-amine;(5S)-6,6-ditert-butyl-5,7-dihydrocyclopenta[b]pyridin-5-amine;(6S)-5,5-ditert-butyl-4,6-dihydrocyclopenta[d][1,3]thiazol-6-amine

C46H75N5OS — CID 165006593

IUPAC(3R)-2,2-ditert-butyl-3H-1-benzofuran-3-amine;(5S)-6,6-ditert-butyl-5,7-dihydrocyclopenta[b]pyridin-5-amine;(6S)-5,5-ditert-butyl-4,6-dihydrocyclopenta[d][1,3]thiazol-6-amine
SMILESCC(C)(C)C1(C(C)(C)C)Cc2ncccc2[C@H]1N.CC(C)(C)C1(C(C)(C)C)Cc2ncsc2[C@H]1N.CC(C)(C)C1(C(C)(C)C)Oc2ccccc2[C@H]1N
InChIInChI=1S/C16H26N2.C16H25NO.C14H24N2S/c1-14(2,3)16(15(4,5)6)10-12-11(13(16)17)8-7-9-18-12;1-14(2,3)16(15(4,5)6)13(17)11-9-7-8-10-12(11)18-16;1-12(2,3)14(13(4,5)6)7-9-10(11(14)15)17-8-16-9/h7-9,13H,10,17H2,1-6H3;7-10,13H,17H2,1-6H3;8,11H,7,15H2,1-6H3/t2*13-;11-/m111/s1
InChIKeyJBCZSFIKFHWXJD-KSECWKSFSA-N
MW746.21 g/mol
LogP11.40
Rot. Bonds

About (3R)-2,2-ditert-butyl-3H-1-benzofuran-3-amine;(5S)-6,6-ditert-butyl-5,7-dihydrocyclopenta[b]pyridin-5-amine;(6S)-5,5-ditert-butyl-4,6-dihydrocyclopenta[d][1,3]thiazol-6-amine

(3R)-2,2-ditert-butyl-3H-1-benzofuran-3-amine;(5S)-6,6-ditert-butyl-5,7-dihydrocyclopenta[b]pyridin-5-amine;(6S)-5,5-ditert-butyl-4,6-dihydrocyclopenta[d][1,3]thiazol-6-amine (PubChem CID 165006593) has the molecular formula C46H75N5OS and a molecular weight of 746.21 g/mol. Its IUPAC name is (3R)-2,2-ditert-butyl-3H-1-benzofuran-3-amine;(5S)-6,6-ditert-butyl-5,7-dihydrocyclopenta[b]pyridin-5-amine;(6S)-5,5-ditert-butyl-4,6-dihydrocyclopenta[d][1,3]thiazol-6-amine.

Molecular Properties

Compound Name(3R)-2,2-ditert-butyl-3H-1-benzofuran-3-amine;(5S)-6,6-ditert-butyl-5,7-dihydrocyclopenta[b]pyridin-5-amine;(6S)-5,5-ditert-butyl-4,6-dihydrocyclopenta[d][1,3]thiazol-6-amine
PubChem CID165006593
Molecular FormulaC46H75N5OS
Molecular Weight746.21 g/mol
Exact Mass745.57
IUPAC Name(3R)-2,2-ditert-butyl-3H-1-benzofuran-3-amine;(5S)-6,6-ditert-butyl-5,7-dihydrocyclopenta[b]pyridin-5-amine;(6S)-5,5-ditert-butyl-4,6-dihydrocyclopenta[d][1,3]thiazol-6-amine
SMILESCC(C)(C)C1(C(C)(C)C)Cc2ncccc2[C@H]1N.CC(C)(C)C1(C(C)(C)C)Cc2ncsc2[C@H]1N.CC(C)(C)C1(C(C)(C)C)Oc2ccccc2[C@H]1N
InChIInChI=1S/C16H26N2.C16H25NO.C14H24N2S/c1-14(2,3)16(15(4,5)6)10-12-11(13(16)17)8-7-9-18-12;1-14(2,3)16(15(4,5)6)13(17)11-9-7-8-10-12(11)18-16;1-12(2,3)14(13(4,5)6)7-9-10(11(14)15)17-8-16-9/h7-9,13H,10,17H2,1-6H3;7-10,13H,17H2,1-6H3;8,11H,7,15H2,1-6H3/t2*13-;11-/m111/s1
InChIKeyJBCZSFIKFHWXJD-KSECWKSFSA-N
XLogP11.40
TPSA113.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.21
LogP ≤ 511.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-2,2-ditert-butyl-3H-1-benzofuran-3-amine;(5S)-6,6-ditert-butyl-5,7-dihydrocyclopenta[b]pyridin-5-amine;(6S)-5,5-ditert-butyl-4,6-dihydrocyclopenta[d][1,3]thiazol-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2,2-ditert-butyl-3H-1-benzofuran-3-amine;(5S)-6,6-ditert-butyl-5,7-dihydrocyclopenta[b]pyridin-5-amine;(6S)-5,5-ditert-butyl-4,6-dihydrocyclopenta[d][1,3]thiazol-6-amine?
The IUPAC name of (3R)-2,2-ditert-butyl-3H-1-benzofuran-3-amine;(5S)-6,6-ditert-butyl-5,7-dihydrocyclopenta[b]pyridin-5-amine;(6S)-5,5-ditert-butyl-4,6-dihydrocyclopenta[d][1,3]thiazol-6-amine (CID 165006593) is (3R)-2,2-ditert-butyl-3H-1-benzofuran-3-amine;(5S)-6,6-ditert-butyl-5,7-dihydrocyclopenta[b]pyridin-5-amine;(6S)-5,5-ditert-butyl-4,6-dihydrocyclopenta[d][1,3]thiazol-6-amine.
What is the SMILES notation for (3R)-2,2-ditert-butyl-3H-1-benzofuran-3-amine;(5S)-6,6-ditert-butyl-5,7-dihydrocyclopenta[b]pyridin-5-amine;(6S)-5,5-ditert-butyl-4,6-dihydrocyclopenta[d][1,3]thiazol-6-amine?
The canonical SMILES for (3R)-2,2-ditert-butyl-3H-1-benzofuran-3-amine;(5S)-6,6-ditert-butyl-5,7-dihydrocyclopenta[b]pyridin-5-amine;(6S)-5,5-ditert-butyl-4,6-dihydrocyclopenta[d][1,3]thiazol-6-amine is CC(C)(C)C1(C(C)(C)C)Cc2ncccc2[C@H]1N.CC(C)(C)C1(C(C)(C)C)Cc2ncsc2[C@H]1N.CC(C)(C)C1(C(C)(C)C)Oc2ccccc2[C@H]1N.
What is the InChIKey of (3R)-2,2-ditert-butyl-3H-1-benzofuran-3-amine;(5S)-6,6-ditert-butyl-5,7-dihydrocyclopenta[b]pyridin-5-amine;(6S)-5,5-ditert-butyl-4,6-dihydrocyclopenta[d][1,3]thiazol-6-amine?
The InChIKey is JBCZSFIKFHWXJD-KSECWKSFSA-N. The full InChI is InChI=1S/C16H26N2.C16H25NO.C14H24N2S/c1-14(2,3)16(15(4,5)6)10-12-11(13(16)17)8-7-9-18-12;1-14(2,3)16(15(4,5)6)13(17)11-9-7-8-10-12(11)18-16;1-12(2,3)14(13(4,5)6)7-9-10(11(14)15)17-8-16-9/h7-9,13H,10,17H2,1-6H3;7-10,13H,17H2,1-6H3;8,11H,7,15H2,1-6H3/t2*13-;11-/m111/s1.
What are the key properties of (3R)-2,2-ditert-butyl-3H-1-benzofuran-3-amine;(5S)-6,6-ditert-butyl-5,7-dihydrocyclopenta[b]pyridin-5-amine;(6S)-5,5-ditert-butyl-4,6-dihydrocyclopenta[d][1,3]thiazol-6-amine?
(3R)-2,2-ditert-butyl-3H-1-benzofuran-3-amine;(5S)-6,6-ditert-butyl-5,7-dihydrocyclopenta[b]pyridin-5-amine;(6S)-5,5-ditert-butyl-4,6-dihydrocyclopenta[d][1,3]thiazol-6-amine has a molecular weight of 746.21 g/mol, XLogP of 11.40, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,2-ditert-butyl-3H-1-benzofuran-3-amine;(5S)-6,6-ditert-butyl-5,7-dihydrocyclopenta[b]pyridin-5-amine;(6S)-5,5-ditert-butyl-4,6-dihydrocyclopenta[d][1,3]thiazol-6-amine is sourced from PubChem (CID 165006593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).