tert-butyl N-[1-[3-[[2-azido-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate

C23H34N4O5 — CID 173487975

IUPACtert-butyl N-[1-[3-[[2-azido-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cccc(COCC(N=[N+]=[N-])C2CC(C(C)C)C(=O)O2)c1
InChIInChI=1S/C23H34N4O5/c1-14(2)18-11-20(31-21(18)28)19(26-27-24)13-30-12-16-8-7-9-17(10-16)15(3)25-22(29)32-23(4,5)6/h7-10,14-15,18-20H,11-13H2,1-6H3,(H,25,29)
InChIKeyCRGMGOUWHMWFRA-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.06
Rot. Bonds9

About tert-butyl N-[1-[3-[[2-azido-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate

tert-butyl N-[1-[3-[[2-azido-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate (PubChem CID 173487975) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[[2-azido-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[[2-azido-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate
PubChem CID173487975
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Nametert-butyl N-[1-[3-[[2-azido-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cccc(COCC(N=[N+]=[N-])C2CC(C(C)C)C(=O)O2)c1
InChIInChI=1S/C23H34N4O5/c1-14(2)18-11-20(31-21(18)28)19(26-27-24)13-30-12-16-8-7-9-17(10-16)15(3)25-22(29)32-23(4,5)6/h7-10,14-15,18-20H,11-13H2,1-6H3,(H,25,29)
InChIKeyCRGMGOUWHMWFRA-UHFFFAOYSA-N
XLogP5.06
TPSA122.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[3-[[2-amino-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate
CID 145469318
tert-butyl N-[1-(3-azidophenyl)ethyl]carbamate
CID 169326167
tert-butyl N-methyl-N-[1-(5-oxo-4-propan-2-yloxolan-2-yl)-2-phenylmethoxyethyl]carbamate
CID 69199249
(3S,5S)-5-[(1S)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one
CID 10399353
tert-butyl N-[(1R)-1-(3-hydroxyphenyl)ethyl]carbamate
CID 56955758
5-[1,2-bis(phenylmethoxy)ethyl]-3-propan-2-yloxolan-2-one
CID 68861590
benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate
CID 58748895
tert-butyl N-[1-[3-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]ethyl]carbamate
CID 58070451
(3S)-5-(1-amino-2-phenylmethoxyethyl)-3-propan-2-yloxolan-2-one
CID 145469363
tert-butyl N-[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 124545804
tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 22874089
2-methylpropoxycarbonyl (2S,4R)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate
CID 59426808

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[[2-azido-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[[2-azido-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate (CID 173487975) is tert-butyl N-[1-[3-[[2-azido-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[[2-azido-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[[2-azido-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1cccc(COCC(N=[N+]=[N-])C2CC(C(C)C)C(=O)O2)c1.
What is the InChIKey of tert-butyl N-[1-[3-[[2-azido-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate?
The InChIKey is CRGMGOUWHMWFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-14(2)18-11-20(31-21(18)28)19(26-27-24)13-30-12-16-8-7-9-17(10-16)15(3)25-22(29)32-23(4,5)6/h7-10,14-15,18-20H,11-13H2,1-6H3,(H,25,29).
What are the key properties of tert-butyl N-[1-[3-[[2-azido-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate?
tert-butyl N-[1-[3-[[2-azido-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate has a molecular weight of 446.55 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[[2-azido-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 173487975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).