tert-butyl (3R)-3-(7-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carboxylate

C24H28N2O4 — CID 130356679

IUPACtert-butyl (3R)-3-(7-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(=O)N2CCOc3cc(-c4ccccc4)ccc32)C1
InChIInChI=1S/C24H28N2O4/c1-24(2,3)30-23(28)25-12-11-19(16-25)22(27)26-13-14-29-21-15-18(9-10-20(21)26)17-7-5-4-6-8-17/h4-10,15,19H,11-14,16H2,1-3H3/t19-/m1/s1
InChIKeyPMJYMKSJBWZOQJ-LJQANCHMSA-N
MW408.50 g/mol
LogP4.34
Rot. Bonds2

About tert-butyl (3R)-3-(7-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (3R)-3-(7-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 130356679) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is tert-butyl (3R)-3-(7-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(7-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carboxylate
PubChem CID130356679
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Nametert-butyl (3R)-3-(7-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(=O)N2CCOc3cc(-c4ccccc4)ccc32)C1
InChIInChI=1S/C24H28N2O4/c1-24(2,3)30-23(28)25-12-11-19(16-25)22(27)26-13-14-29-21-15-18(9-10-20(21)26)17-7-5-4-6-8-17/h4-10,15,19H,11-14,16H2,1-3H3/t19-/m1/s1
InChIKeyPMJYMKSJBWZOQJ-LJQANCHMSA-N
XLogP4.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(7-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(7-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carboxylate (CID 130356679) is tert-butyl (3R)-3-(7-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(7-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(7-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](C(=O)N2CCOc3cc(-c4ccccc4)ccc32)C1.
What is the InChIKey of tert-butyl (3R)-3-(7-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is PMJYMKSJBWZOQJ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-24(2,3)30-23(28)25-12-11-19(16-25)22(27)26-13-14-29-21-15-18(9-10-20(21)26)17-7-5-4-6-8-17/h4-10,15,19H,11-14,16H2,1-3H3/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(7-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(7-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(7-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 130356679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).