4-O-amino 1-O-tert-butyl butanedioate;tert-butyl N-(1,3,4-oxadiazol-2-ylmethyl)carbamate

C16H28N4O7 — CID 158494475

IUPAC4-O-amino 1-O-tert-butyl butanedioate;tert-butyl N-(1,3,4-oxadiazol-2-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)CCC(=O)ON.CC(C)(C)OC(=O)NCc1nnco1
InChIInChI=1S/C8H13N3O3.C8H15NO4/c1-8(2,3)14-7(12)9-4-6-11-10-5-13-6;1-8(2,3)12-6(10)4-5-7(11)13-9/h5H,4H2,1-3H3,(H,9,12);4-5,9H2,1-3H3
InChIKeyHJCKKVHDSKUBDB-UHFFFAOYSA-N
MW388.42 g/mol
LogP1.62
Rot. Bonds5

About 4-O-amino 1-O-tert-butyl butanedioate;tert-butyl N-(1,3,4-oxadiazol-2-ylmethyl)carbamate

4-O-amino 1-O-tert-butyl butanedioate;tert-butyl N-(1,3,4-oxadiazol-2-ylmethyl)carbamate (PubChem CID 158494475) has the molecular formula C16H28N4O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-O-amino 1-O-tert-butyl butanedioate;tert-butyl N-(1,3,4-oxadiazol-2-ylmethyl)carbamate.

Molecular Properties

Compound Name4-O-amino 1-O-tert-butyl butanedioate;tert-butyl N-(1,3,4-oxadiazol-2-ylmethyl)carbamate
PubChem CID158494475
Molecular FormulaC16H28N4O7
Molecular Weight388.42 g/mol
Exact Mass388.20
IUPAC Name4-O-amino 1-O-tert-butyl butanedioate;tert-butyl N-(1,3,4-oxadiazol-2-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)CCC(=O)ON.CC(C)(C)OC(=O)NCc1nnco1
InChIInChI=1S/C8H13N3O3.C8H15NO4/c1-8(2,3)14-7(12)9-4-6-11-10-5-13-6;1-8(2,3)12-6(10)4-5-7(11)13-9/h5H,4H2,1-3H3,(H,9,12);4-5,9H2,1-3H3
InChIKeyHJCKKVHDSKUBDB-UHFFFAOYSA-N
XLogP1.62
TPSA155.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
tert-butyl N-[3-(1,3,4-oxadiazol-2-ylmethyl)cyclobutyl]carbamate
CID 155352533
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
tert-butyl N-[[5-[2-(methylamino)-2-oxoethyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate
CID 165033228
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazole-5-carboxylic acid
CID 170910216
tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate
CID 68863111
tert-butyl N-[(3-amino-[1,2]oxazolo[5,4-b]pyridin-6-yl)methyl]carbamate
CID 23551937
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazole-5-carboxylic acid
CID 154853416
tert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate
CID 9079211
tert-butyl 3-(carbamothioylamino)propanoate
CID 87529411
tert-butyl N-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]carbamate
CID 139228466

Frequently Asked Questions

What is the IUPAC name of 4-O-amino 1-O-tert-butyl butanedioate;tert-butyl N-(1,3,4-oxadiazol-2-ylmethyl)carbamate?
The IUPAC name of 4-O-amino 1-O-tert-butyl butanedioate;tert-butyl N-(1,3,4-oxadiazol-2-ylmethyl)carbamate (CID 158494475) is 4-O-amino 1-O-tert-butyl butanedioate;tert-butyl N-(1,3,4-oxadiazol-2-ylmethyl)carbamate.
What is the SMILES notation for 4-O-amino 1-O-tert-butyl butanedioate;tert-butyl N-(1,3,4-oxadiazol-2-ylmethyl)carbamate?
The canonical SMILES for 4-O-amino 1-O-tert-butyl butanedioate;tert-butyl N-(1,3,4-oxadiazol-2-ylmethyl)carbamate is CC(C)(C)OC(=O)CCC(=O)ON.CC(C)(C)OC(=O)NCc1nnco1.
What is the InChIKey of 4-O-amino 1-O-tert-butyl butanedioate;tert-butyl N-(1,3,4-oxadiazol-2-ylmethyl)carbamate?
The InChIKey is HJCKKVHDSKUBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3.C8H15NO4/c1-8(2,3)14-7(12)9-4-6-11-10-5-13-6;1-8(2,3)12-6(10)4-5-7(11)13-9/h5H,4H2,1-3H3,(H,9,12);4-5,9H2,1-3H3.
What are the key properties of 4-O-amino 1-O-tert-butyl butanedioate;tert-butyl N-(1,3,4-oxadiazol-2-ylmethyl)carbamate?
4-O-amino 1-O-tert-butyl butanedioate;tert-butyl N-(1,3,4-oxadiazol-2-ylmethyl)carbamate has a molecular weight of 388.42 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-amino 1-O-tert-butyl butanedioate;tert-butyl N-(1,3,4-oxadiazol-2-ylmethyl)carbamate is sourced from PubChem (CID 158494475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).