tert-butyl (2R,3aR,4S,8aR)-2-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate

C23H37N3O5 — CID 110153599

IUPACtert-butyl (2R,3aR,4S,8aR)-2-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate
SMILESCc1noc(C)c1CC(=O)NC[C@H]1C[C@@]2(C)[C@@H](O)CCCC[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H37N3O5/c1-14-17(15(2)31-25-14)11-20(28)24-13-16-12-23(6)18(9-7-8-10-19(23)27)26(16)21(29)30-22(3,4)5/h16,18-19,27H,7-13H2,1-6H3,(H,24,28)/t16-,18-,19+,23-/m1/s1
InChIKeyJZGFSMNFFKIKEC-YQYRJILISA-N
MW435.57 g/mol
LogP3.27
Rot. Bonds4

About tert-butyl (2R,3aR,4S,8aR)-2-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate

tert-butyl (2R,3aR,4S,8aR)-2-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate (PubChem CID 110153599) has the molecular formula C23H37N3O5 and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl (2R,3aR,4S,8aR)-2-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3aR,4S,8aR)-2-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate
PubChem CID110153599
Molecular FormulaC23H37N3O5
Molecular Weight435.57 g/mol
Exact Mass435.27
IUPAC Nametert-butyl (2R,3aR,4S,8aR)-2-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate
SMILESCc1noc(C)c1CC(=O)NC[C@H]1C[C@@]2(C)[C@@H](O)CCCC[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H37N3O5/c1-14-17(15(2)31-25-14)11-20(28)24-13-16-12-23(6)18(9-7-8-10-19(23)27)26(16)21(29)30-22(3,4)5/h16,18-19,27H,7-13H2,1-6H3,(H,24,28)/t16-,18-,19+,23-/m1/s1
InChIKeyJZGFSMNFFKIKEC-YQYRJILISA-N
XLogP3.27
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,3aR,4S,8aR)-2-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,3aR,4S,8aR)-4-hydroxy-2-[[[2-(2-methoxyphenyl)acetyl]amino]methyl]-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate
CID 110153431
tert-butyl (2R,3aR,4S,8aR)-2-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate
CID 110153576
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-hydroxycyclohexyl)methyl]acetamide
CID 64929090
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 55084624
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3,3-dimethylpiperidin-2-yl)methyl]acetamide;hydrochloride
CID 120670962
N-(2-cyclohexyl-1-hydroxypropan-2-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 86803212
tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244426
N-(2-cyclopropyl-2-hydroxyethyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 63294569
tert-butyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964352
N-(2,3-dihydroxy-2-methylpropyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 66168831
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 107845762
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-methylcyclohexyl)acetamide
CID 47161510

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3aR,4S,8aR)-2-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2R,3aR,4S,8aR)-2-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate (CID 110153599) is tert-butyl (2R,3aR,4S,8aR)-2-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3aR,4S,8aR)-2-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3aR,4S,8aR)-2-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate is Cc1noc(C)c1CC(=O)NC[C@H]1C[C@@]2(C)[C@@H](O)CCCC[C@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3aR,4S,8aR)-2-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate?
The InChIKey is JZGFSMNFFKIKEC-YQYRJILISA-N. The full InChI is InChI=1S/C23H37N3O5/c1-14-17(15(2)31-25-14)11-20(28)24-13-16-12-23(6)18(9-7-8-10-19(23)27)26(16)21(29)30-22(3,4)5/h16,18-19,27H,7-13H2,1-6H3,(H,24,28)/t16-,18-,19+,23-/m1/s1.
What are the key properties of tert-butyl (2R,3aR,4S,8aR)-2-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate?
tert-butyl (2R,3aR,4S,8aR)-2-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3aR,4S,8aR)-2-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 110153599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).