tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-(propan-2-ylamino)ethanol

C25H52N2O9 — CID 165053638

IUPACtert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-(propan-2-ylamino)ethanol
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)N(CCO)C(=O)OC(C)(C)C.CC(C)NCCO
InChIInChI=1S/C10H21NO3.C10H18O5.C5H13NO/c1-8(2)11(6-7-12)9(13)14-10(3,4)5;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5(2)6-3-4-7/h8,12H,6-7H2,1-5H3;1-6H3;5-7H,3-4H2,1-2H3
InChIKeyQBCVMMNEEFXVDF-UHFFFAOYSA-N
MW524.70 g/mol
LogP4.47
Rot. Bonds6

About tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-(propan-2-ylamino)ethanol

tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-(propan-2-ylamino)ethanol (PubChem CID 165053638) has the molecular formula C25H52N2O9 and a molecular weight of 524.70 g/mol. Its IUPAC name is tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-(propan-2-ylamino)ethanol.

Molecular Properties

Compound Nametert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-(propan-2-ylamino)ethanol
PubChem CID165053638
Molecular FormulaC25H52N2O9
Molecular Weight524.70 g/mol
Exact Mass524.37
IUPAC Nametert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-(propan-2-ylamino)ethanol
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)N(CCO)C(=O)OC(C)(C)C.CC(C)NCCO
InChIInChI=1S/C10H21NO3.C10H18O5.C5H13NO/c1-8(2)11(6-7-12)9(13)14-10(3,4)5;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5(2)6-3-4-7/h8,12H,6-7H2,1-5H3;1-6H3;5-7H,3-4H2,1-2H3
InChIKeyQBCVMMNEEFXVDF-UHFFFAOYSA-N
XLogP4.47
TPSA143.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.70
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-[3-(propan-2-ylamino)propyl]carbamate
CID 86663469
tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 161081619
tert-butyl N-[2-(2-methylpentan-3-ylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245904
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
CID 141040791
tert-butyl N-methyl-N-[4-(propan-2-ylamino)butyl]carbamate
CID 58244816
tert-butyl N-[2-[(3-methylcyclobutyl)amino]ethyl]-N-propan-2-ylcarbamate
CID 107245712
tert-butyl N-(3-oxopropyl)-N-propan-2-ylcarbamate
CID 105468762
tert-butyl N-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethyl]-N-propan-2-ylcarbamate
CID 107245945
tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245582
tert-butyl N-[2-[(3-methoxycyclobutyl)amino]ethyl]-N-propan-2-ylcarbamate
CID 107246003
tert-butyl N-[2-(1-phenylethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245596
tert-butyl N-[2-(octylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245800

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-(propan-2-ylamino)ethanol?
The IUPAC name of tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-(propan-2-ylamino)ethanol (CID 165053638) is tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-(propan-2-ylamino)ethanol.
What is the SMILES notation for tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-(propan-2-ylamino)ethanol?
The canonical SMILES for tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-(propan-2-ylamino)ethanol is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)N(CCO)C(=O)OC(C)(C)C.CC(C)NCCO.
What is the InChIKey of tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-(propan-2-ylamino)ethanol?
The InChIKey is QBCVMMNEEFXVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3.C10H18O5.C5H13NO/c1-8(2)11(6-7-12)9(13)14-10(3,4)5;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5(2)6-3-4-7/h8,12H,6-7H2,1-5H3;1-6H3;5-7H,3-4H2,1-2H3.
What are the key properties of tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-(propan-2-ylamino)ethanol?
tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-(propan-2-ylamino)ethanol has a molecular weight of 524.70 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-(propan-2-ylamino)ethanol is sourced from PubChem (CID 165053638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).