tert-butyl N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]carbamate

C26H31N3O5 — CID 177200827

IUPACtert-butyl N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]carbamate
SMILESCCCOCCn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)OC(C)(C)C)cc3)cc21
InChIInChI=1S/C26H31N3O5/c1-5-13-32-14-12-29-22-16-20(10-11-23(22)33-25(29)31)19-8-6-18(7-9-19)15-21(17-27)28-24(30)34-26(2,3)4/h6-11,16,21H,5,12-15H2,1-4H3,(H,28,30)
InChIKeyOUDDWCIYEDCAIC-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.65
Rot. Bonds9

About tert-butyl N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]carbamate

tert-butyl N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]carbamate (PubChem CID 177200827) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is tert-butyl N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]carbamate
PubChem CID177200827
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Nametert-butyl N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]carbamate
SMILESCCCOCCn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)OC(C)(C)C)cc3)cc21
InChIInChI=1S/C26H31N3O5/c1-5-13-32-14-12-29-22-16-20(10-11-23(22)33-25(29)31)19-8-6-18(7-9-19)15-21(17-27)28-24(30)34-26(2,3)4/h6-11,16,21H,5,12-15H2,1-4H3,(H,28,30)
InChIKeyOUDDWCIYEDCAIC-UHFFFAOYSA-N
XLogP4.65
TPSA106.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamate
CID 118260031
N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]azetidine-3-carboxamide
CID 177200709
tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate
CID 162738707
tert-butyl N-[1-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]cyclohexyl]carbamate
CID 170754175
4-amino-N-[(1S)-1-cyano-2-[4-[3-[2-[3-(2-ethoxyethylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]oxane-4-carboxamide
CID 177200749
tert-butyl N-[1-amino-3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]carbamate
CID 118260123
N-[1-cyano-2-[4-[3-[2-[3-(methylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 177200574
N-[2-[4-[3-[2-(2-amino-2-oxoethoxy)ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide
CID 177200503
tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate
CID 138645608
tert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate
CID 170754721
tert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 176948224
(2S)-N-[(1S)-1-cyano-2-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 118253879

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]carbamate (CID 177200827) is tert-butyl N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]carbamate is CCCOCCn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)OC(C)(C)C)cc3)cc21.
What is the InChIKey of tert-butyl N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]carbamate?
The InChIKey is OUDDWCIYEDCAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-5-13-32-14-12-29-22-16-20(10-11-23(22)33-25(29)31)19-8-6-18(7-9-19)15-21(17-27)28-24(30)34-26(2,3)4/h6-11,16,21H,5,12-15H2,1-4H3,(H,28,30).
What are the key properties of tert-butyl N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]carbamate?
tert-butyl N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]carbamate has a molecular weight of 465.55 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 177200827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).