[(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate

C23H25N3O5 — CID 175406194

IUPAC[(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate
SMILESCOc1cc(-c2ccc3oc(=O)n(C)c3c2)ccc1C[C@@H](C#N)OC(=O)NC(C)(C)C
InChIInChI=1S/C23H25N3O5/c1-23(2,3)25-21(27)30-17(13-24)10-16-7-6-15(12-20(16)29-5)14-8-9-19-18(11-14)26(4)22(28)31-19/h6-9,11-12,17H,10H2,1-5H3,(H,25,27)/t17-/m0/s1
InChIKeyLKYMIJJULFPNIK-KRWDZBQOSA-N
MW423.47 g/mol
LogP3.77
Rot. Bonds5

About [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate

[(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate (PubChem CID 175406194) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate
PubChem CID175406194
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name[(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate
SMILESCOc1cc(-c2ccc3oc(=O)n(C)c3c2)ccc1C[C@@H](C#N)OC(=O)NC(C)(C)C
InChIInChI=1S/C23H25N3O5/c1-23(2,3)25-21(27)30-17(13-24)10-16-7-6-15(12-20(16)29-5)14-8-9-19-18(11-14)26(4)22(28)31-19/h6-9,11-12,17H,10H2,1-5H3,(H,25,27)/t17-/m0/s1
InChIKeyLKYMIJJULFPNIK-KRWDZBQOSA-N
XLogP3.77
TPSA106.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate?
The IUPAC name of [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate (CID 175406194) is [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate?
The canonical SMILES for [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate is COc1cc(-c2ccc3oc(=O)n(C)c3c2)ccc1C[C@@H](C#N)OC(=O)NC(C)(C)C.
What is the InChIKey of [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate?
The InChIKey is LKYMIJJULFPNIK-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-23(2,3)25-21(27)30-17(13-24)10-16-7-6-15(12-20(16)29-5)14-8-9-19-18(11-14)26(4)22(28)31-19/h6-9,11-12,17H,10H2,1-5H3,(H,25,27)/t17-/m0/s1.
What are the key properties of [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate?
[(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate has a molecular weight of 423.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate is sourced from PubChem (CID 175406194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).