tert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C21H27N3O4 — CID 134398383

IUPACtert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C(=O)NC(C)(C)c3noc4ccccc34)[C@H]2C1
InChIInChI=1S/C21H27N3O4/c1-20(2,3)27-19(26)24-10-13-14(11-24)16(13)18(25)22-21(4,5)17-12-8-6-7-9-15(12)28-23-17/h6-9,13-14,16H,10-11H2,1-5H3,(H,22,25)/t13-,14?,16?/m0/s1
InChIKeyLQAHYJAUFKJOER-HLIUYOAVSA-N
MW385.46 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 134398383) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is tert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID134398383
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Nametert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C(=O)NC(C)(C)c3noc4ccccc34)[C@H]2C1
InChIInChI=1S/C21H27N3O4/c1-20(2,3)27-19(26)24-10-13-14(11-24)16(13)18(25)22-21(4,5)17-12-8-6-7-9-15(12)28-23-17/h6-9,13-14,16H,10-11H2,1-5H3,(H,22,25)/t13-,14?,16?/m0/s1
InChIKeyLQAHYJAUFKJOER-HLIUYOAVSA-N
XLogP3.29
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 134398383) is tert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(C(=O)NC(C)(C)c3noc4ccccc34)[C@H]2C1.
What is the InChIKey of tert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is LQAHYJAUFKJOER-HLIUYOAVSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-20(2,3)27-19(26)24-10-13-14(11-24)16(13)18(25)22-21(4,5)17-12-8-6-7-9-15(12)28-23-17/h6-9,13-14,16H,10-11H2,1-5H3,(H,22,25)/t13-,14?,16?/m0/s1.
What are the key properties of tert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 134398383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).