tert-butyl N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-oxazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate

C27H29N3O4 — CID 58355072

IUPACtert-butyl N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-oxazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@H]4NC(=O)OC(C)(C)C)o2)cc1C#N
InChIInChI=1S/C27H29N3O4/c1-16(2)32-23-12-9-17(13-18(23)14-28)25-29-15-24(33-25)21-8-6-7-20-19(21)10-11-22(20)30-26(31)34-27(3,4)5/h6-9,12-13,15-16,22H,10-11H2,1-5H3,(H,30,31)/t22-/m1/s1
InChIKeyYFDIKYHWUCCQCE-JOCHJYFZSA-N
MW459.55 g/mol
LogP6.18
Rot. Bonds5

About tert-butyl N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-oxazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-oxazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 58355072) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-oxazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-oxazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID58355072
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Nametert-butyl N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-oxazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@H]4NC(=O)OC(C)(C)C)o2)cc1C#N
InChIInChI=1S/C27H29N3O4/c1-16(2)32-23-12-9-17(13-18(23)14-28)25-29-15-24(33-25)21-8-6-7-20-19(21)10-11-22(20)30-26(31)34-27(3,4)5/h6-9,12-13,15-16,22H,10-11H2,1-5H3,(H,30,31)/t22-/m1/s1
InChIKeyYFDIKYHWUCCQCE-JOCHJYFZSA-N
XLogP6.18
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-oxazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-oxazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 58355072) is tert-butyl N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-oxazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-oxazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-oxazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@H]4NC(=O)OC(C)(C)C)o2)cc1C#N.
What is the InChIKey of tert-butyl N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-oxazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is YFDIKYHWUCCQCE-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-16(2)32-23-12-9-17(13-18(23)14-28)25-29-15-24(33-25)21-8-6-7-20-19(21)10-11-22(20)30-26(31)34-27(3,4)5/h6-9,12-13,15-16,22H,10-11H2,1-5H3,(H,30,31)/t22-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-oxazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
tert-butyl N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-oxazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 459.55 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-oxazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 58355072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).