tert-butyl (3S,4R)-3-cyclohexa-2,4-dien-1-yl-4-hydroxypyrrolidine-1-carboxylate

C15H23NO3 — CID 71047275

IUPACtert-butyl (3S,4R)-3-cyclohexa-2,4-dien-1-yl-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C2C=CC=CC2)[C@@H](O)C1
InChIInChI=1S/C15H23NO3/c1-15(2,3)19-14(18)16-9-12(13(17)10-16)11-7-5-4-6-8-11/h4-7,11-13,17H,8-10H2,1-3H3/t11?,12-,13+/m1/s1
InChIKeyXAMHEBPTHZHEHM-HDYSRYHKSA-N
MW265.35 g/mol
LogP2.35
Rot. Bonds1

About tert-butyl (3S,4R)-3-cyclohexa-2,4-dien-1-yl-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-cyclohexa-2,4-dien-1-yl-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 71047275) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-cyclohexa-2,4-dien-1-yl-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-cyclohexa-2,4-dien-1-yl-4-hydroxypyrrolidine-1-carboxylate
PubChem CID71047275
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Nametert-butyl (3S,4R)-3-cyclohexa-2,4-dien-1-yl-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C2C=CC=CC2)[C@@H](O)C1
InChIInChI=1S/C15H23NO3/c1-15(2,3)19-14(18)16-9-12(13(17)10-16)11-7-5-4-6-8-11/h4-7,11-13,17H,8-10H2,1-3H3/t11?,12-,13+/m1/s1
InChIKeyXAMHEBPTHZHEHM-HDYSRYHKSA-N
XLogP2.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-cyclohexa-2,4-dien-1-yl-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-cyclohexa-2,4-dien-1-yl-4-hydroxypyrrolidine-1-carboxylate (CID 71047275) is tert-butyl (3S,4R)-3-cyclohexa-2,4-dien-1-yl-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-cyclohexa-2,4-dien-1-yl-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-cyclohexa-2,4-dien-1-yl-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](C2C=CC=CC2)[C@@H](O)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-cyclohexa-2,4-dien-1-yl-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is XAMHEBPTHZHEHM-HDYSRYHKSA-N. The full InChI is InChI=1S/C15H23NO3/c1-15(2,3)19-14(18)16-9-12(13(17)10-16)11-7-5-4-6-8-11/h4-7,11-13,17H,8-10H2,1-3H3/t11?,12-,13+/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-cyclohexa-2,4-dien-1-yl-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-cyclohexa-2,4-dien-1-yl-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 265.35 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-cyclohexa-2,4-dien-1-yl-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 71047275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).