tert-butyl N-(1,4-diamino-1,4-dioxobutan-2-yl)carbamate

C9H17N3O4 — CID 4609597

IUPACtert-butyl N-(1,4-diamino-1,4-dioxobutan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CC(N)=O)C(N)=O
InChIInChI=1S/C9H17N3O4/c1-9(2,3)16-8(15)12-5(7(11)14)4-6(10)13/h5H,4H2,1-3H3,(H2,10,13)(H2,11,14)(H,12,15)
InChIKeyDVBNTRUNEKAQSQ-UHFFFAOYSA-N
MW231.25 g/mol
LogP-0.76
Rot. Bonds4

About tert-butyl N-(1,4-diamino-1,4-dioxobutan-2-yl)carbamate

tert-butyl N-(1,4-diamino-1,4-dioxobutan-2-yl)carbamate (PubChem CID 4609597) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is tert-butyl N-(1,4-diamino-1,4-dioxobutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,4-diamino-1,4-dioxobutan-2-yl)carbamate
PubChem CID4609597
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Nametert-butyl N-(1,4-diamino-1,4-dioxobutan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CC(N)=O)C(N)=O
InChIInChI=1S/C9H17N3O4/c1-9(2,3)16-8(15)12-5(7(11)14)4-6(10)13/h5H,4H2,1-3H3,(H2,10,13)(H2,11,14)(H,12,15)
InChIKeyDVBNTRUNEKAQSQ-UHFFFAOYSA-N
XLogP-0.76
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,4-diamino-1,4-dioxobutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1,4-diamino-1,4-dioxobutan-2-yl)carbamate (CID 4609597) is tert-butyl N-(1,4-diamino-1,4-dioxobutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1,4-diamino-1,4-dioxobutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1,4-diamino-1,4-dioxobutan-2-yl)carbamate is CC(C)(C)OC(=O)NC(CC(N)=O)C(N)=O.
What is the InChIKey of tert-butyl N-(1,4-diamino-1,4-dioxobutan-2-yl)carbamate?
The InChIKey is DVBNTRUNEKAQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-9(2,3)16-8(15)12-5(7(11)14)4-6(10)13/h5H,4H2,1-3H3,(H2,10,13)(H2,11,14)(H,12,15).
What are the key properties of tert-butyl N-(1,4-diamino-1,4-dioxobutan-2-yl)carbamate?
tert-butyl N-(1,4-diamino-1,4-dioxobutan-2-yl)carbamate has a molecular weight of 231.25 g/mol, XLogP of -0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,4-diamino-1,4-dioxobutan-2-yl)carbamate is sourced from PubChem (CID 4609597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).