5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate

C20H37NO7 — CID 23729656

IUPAC5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OCCCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO7/c1-18(2,3)26-15(22)21(16(23)27-19(4,5)6)13-11-10-12-14-25-17(24)28-20(7,8)9/h10-14H2,1-9H3
InChIKeyXUFNYZRPGNRHDB-UHFFFAOYSA-N
MW403.52 g/mol
LogP5.28
Rot. Bonds6

About 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate

5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate (PubChem CID 23729656) has the molecular formula C20H37NO7 and a molecular weight of 403.52 g/mol. Its IUPAC name is 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate.

Molecular Properties

Compound Name5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate
PubChem CID23729656
Molecular FormulaC20H37NO7
Molecular Weight403.52 g/mol
Exact Mass403.26
IUPAC Name5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OCCCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO7/c1-18(2,3)26-15(22)21(16(23)27-19(4,5)6)13-11-10-12-14-25-17(24)28-20(7,8)9/h10-14H2,1-9H3
InChIKeyXUFNYZRPGNRHDB-UHFFFAOYSA-N
XLogP5.28
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280
tert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 10738534
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl carbonate
CID 87663163
6-aminohexyl tert-butyl carbonate;hydrochloride
CID 18431977
tert-butyl N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175728931
tert-butyl N-[3-(2-hydroxyethoxy)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121383579
tert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171589315
tert-butyl N-(6-aminohexyl)-N-(2-methylprop-2-enoyl)carbamate
CID 102248472
bis[6-(diethylamino)hexyl] carbonate
CID 54452513
tert-butyl N-(4-aminobutyl)-N-(6-aminohexyl)carbamate
CID 57299810

Frequently Asked Questions

What is the IUPAC name of 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate?
The IUPAC name of 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate (CID 23729656) is 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate.
What is the SMILES notation for 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate?
The canonical SMILES for 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate is CC(C)(C)OC(=O)OCCCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate?
The InChIKey is XUFNYZRPGNRHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO7/c1-18(2,3)26-15(22)21(16(23)27-19(4,5)6)13-11-10-12-14-25-17(24)28-20(7,8)9/h10-14H2,1-9H3.
What are the key properties of 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate?
5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate has a molecular weight of 403.52 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate is sourced from PubChem (CID 23729656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).