(2-methylpropan-2-yl)oxycarbonyl 2-amino-3-oxopiperazine-1-carboxylate

C10H17N3O5 — CID 87312586

IUPAC(2-methylpropan-2-yl)oxycarbonyl 2-amino-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)OC(=O)N1CCNC(=O)C1N
InChIInChI=1S/C10H17N3O5/c1-10(2,3)18-9(16)17-8(15)13-5-4-12-7(14)6(13)11/h6H,4-5,11H2,1-3H3,(H,12,14)
InChIKeyCKELAJWKTKMSFF-UHFFFAOYSA-N
MW259.26 g/mol
LogP-0.23
Rot. Bonds

About (2-methylpropan-2-yl)oxycarbonyl 2-amino-3-oxopiperazine-1-carboxylate

(2-methylpropan-2-yl)oxycarbonyl 2-amino-3-oxopiperazine-1-carboxylate (PubChem CID 87312586) has the molecular formula C10H17N3O5 and a molecular weight of 259.26 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl 2-amino-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl 2-amino-3-oxopiperazine-1-carboxylate
PubChem CID87312586
Molecular FormulaC10H17N3O5
Molecular Weight259.26 g/mol
Exact Mass259.12
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl 2-amino-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)OC(=O)N1CCNC(=O)C1N
InChIInChI=1S/C10H17N3O5/c1-10(2,3)18-9(16)17-8(15)13-5-4-12-7(14)6(13)11/h6H,4-5,11H2,1-3H3,(H,12,14)
InChIKeyCKELAJWKTKMSFF-UHFFFAOYSA-N
XLogP-0.23
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]acetic acid
CID 2756051
tert-butyl 3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carboxylate
CID 3161315
tert-butyl 2-(2-methoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
CID 2986153
tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 97111995
(2-methylpropan-2-yl)oxycarbonyl 2-amino-4-pyridin-4-ylpiperazine-1-carboxylate
CID 87312162
tert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate
CID 118950480
tert-butyl 3-oxo-2-phenylsulfanylpiperazine-1-carboxylate
CID 12638303
tert-butyl 3-oxo-2-pyridin-2-ylpiperazine-1-carboxylate
CID 131696376
2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-3-oxopiperazin-2-yl]acetic acid
CID 174799524
tert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate
CID 7425634
tert-butyl (2R)-3-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methoxy]ethyl]piperazine-1-carboxylate
CID 7425635
tert-butyl 3-[(3R)-2-oxopyrrolidin-3-yl]azetidine-1-carboxylate
CID 124518782

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 2-amino-3-oxopiperazine-1-carboxylate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 2-amino-3-oxopiperazine-1-carboxylate (CID 87312586) is (2-methylpropan-2-yl)oxycarbonyl 2-amino-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl 2-amino-3-oxopiperazine-1-carboxylate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl 2-amino-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)OC(=O)N1CCNC(=O)C1N.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl 2-amino-3-oxopiperazine-1-carboxylate?
The InChIKey is CKELAJWKTKMSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O5/c1-10(2,3)18-9(16)17-8(15)13-5-4-12-7(14)6(13)11/h6H,4-5,11H2,1-3H3,(H,12,14).
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl 2-amino-3-oxopiperazine-1-carboxylate?
(2-methylpropan-2-yl)oxycarbonyl 2-amino-3-oxopiperazine-1-carboxylate has a molecular weight of 259.26 g/mol, XLogP of -0.23, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl 2-amino-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 87312586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).