tert-butyl (1S,2R)-2-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate

C24H33NO5 — CID 66712606

IUPACtert-butyl (1S,2R)-2-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC[C@H]1[C@H](OC(=O)[C@](O)(c1ccccc1)C1CCCC1)C2
InChIInChI=1S/C24H33NO5/c1-23(2,3)30-22(27)25-18-13-14-19(25)20(15-18)29-21(26)24(28,17-11-7-8-12-17)16-9-5-4-6-10-16/h4-6,9-10,17-20,28H,7-8,11-15H2,1-3H3/t18?,19-,20+,24-/m0/s1
InChIKeyPUDOPJXBRWBGPZ-HDDFQFQDSA-N
MW415.53 g/mol
LogP4.15
Rot. Bonds4

About tert-butyl (1S,2R)-2-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl (1S,2R)-2-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 66712606) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is tert-butyl (1S,2R)-2-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R)-2-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID66712606
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Nametert-butyl (1S,2R)-2-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC[C@H]1[C@H](OC(=O)[C@](O)(c1ccccc1)C1CCCC1)C2
InChIInChI=1S/C24H33NO5/c1-23(2,3)30-22(27)25-18-13-14-19(25)20(15-18)29-21(26)24(28,17-11-7-8-12-17)16-9-5-4-6-10-16/h4-6,9-10,17-20,28H,7-8,11-15H2,1-3H3/t18?,19-,20+,24-/m0/s1
InChIKeyPUDOPJXBRWBGPZ-HDDFQFQDSA-N
XLogP4.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R)-2-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl (1S,2R)-2-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 66712606) is tert-butyl (1S,2R)-2-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R)-2-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl (1S,2R)-2-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2CC[C@H]1[C@H](OC(=O)[C@](O)(c1ccccc1)C1CCCC1)C2.
What is the InChIKey of tert-butyl (1S,2R)-2-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is PUDOPJXBRWBGPZ-HDDFQFQDSA-N. The full InChI is InChI=1S/C24H33NO5/c1-23(2,3)30-22(27)25-18-13-14-19(25)20(15-18)29-21(26)24(28,17-11-7-8-12-17)16-9-5-4-6-10-16/h4-6,9-10,17-20,28H,7-8,11-15H2,1-3H3/t18?,19-,20+,24-/m0/s1.
What are the key properties of tert-butyl (1S,2R)-2-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl (1S,2R)-2-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R)-2-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 66712606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).