tert-butyl (2R)-2-[2-(7-fluoro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate

C21H28FN3O5 — CID 129417056

IUPACtert-butyl (2R)-2-[2-(7-fluoro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCCN1Cc2cc(F)ccc2OCC1=O
InChIInChI=1S/C21H28FN3O5/c1-21(2,3)30-20(28)25-9-4-5-16(25)19(27)23-8-10-24-12-14-11-15(22)6-7-17(14)29-13-18(24)26/h6-7,11,16H,4-5,8-10,12-13H2,1-3H3,(H,23,27)/t16-/m1/s1
InChIKeyKTYCAYUJFIUJKJ-MRXNPFEDSA-N
MW421.47 g/mol
LogP2.06
Rot. Bonds4

About tert-butyl (2R)-2-[2-(7-fluoro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[2-(7-fluoro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 129417056) has the molecular formula C21H28FN3O5 and a molecular weight of 421.47 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-(7-fluoro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[2-(7-fluoro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID129417056
Molecular FormulaC21H28FN3O5
Molecular Weight421.47 g/mol
Exact Mass421.20
IUPAC Nametert-butyl (2R)-2-[2-(7-fluoro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCCN1Cc2cc(F)ccc2OCC1=O
InChIInChI=1S/C21H28FN3O5/c1-21(2,3)30-20(28)25-9-4-5-16(25)19(27)23-8-10-24-12-14-11-15(22)6-7-17(14)29-13-18(24)26/h6-7,11,16H,4-5,8-10,12-13H2,1-3H3,(H,23,27)/t16-/m1/s1
InChIKeyKTYCAYUJFIUJKJ-MRXNPFEDSA-N
XLogP2.06
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[2-(7-fluoro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[2-(7-fluoro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 129417056) is tert-butyl (2R)-2-[2-(7-fluoro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[2-(7-fluoro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[2-(7-fluoro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCCN1Cc2cc(F)ccc2OCC1=O.
What is the InChIKey of tert-butyl (2R)-2-[2-(7-fluoro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is KTYCAYUJFIUJKJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28FN3O5/c1-21(2,3)30-20(28)25-9-4-5-16(25)19(27)23-8-10-24-12-14-11-15(22)6-7-17(14)29-13-18(24)26/h6-7,11,16H,4-5,8-10,12-13H2,1-3H3,(H,23,27)/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[2-(7-fluoro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[2-(7-fluoro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 421.47 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[2-(7-fluoro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129417056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).