tert-butyl 3,3-diaminopropanoate

C7H16N2O2 — CID 57031897

IUPACtert-butyl 3,3-diaminopropanoate
SMILESCC(C)(C)OC(=O)CC(N)N
InChIInChI=1S/C7H16N2O2/c1-7(2,3)11-6(10)4-5(8)9/h5H,4,8-9H2,1-3H3
InChIKeyMXVNIJQEZRRUKY-UHFFFAOYSA-N
MW160.22 g/mol
LogP-0.04
Rot. Bonds2

About tert-butyl 3,3-diaminopropanoate

tert-butyl 3,3-diaminopropanoate (PubChem CID 57031897) has the molecular formula C7H16N2O2 and a molecular weight of 160.22 g/mol. Its IUPAC name is tert-butyl 3,3-diaminopropanoate.

Molecular Properties

Compound Nametert-butyl 3,3-diaminopropanoate
PubChem CID57031897
Molecular FormulaC7H16N2O2
Molecular Weight160.22 g/mol
Exact Mass160.12
IUPAC Nametert-butyl 3,3-diaminopropanoate
SMILESCC(C)(C)OC(=O)CC(N)N
InChIInChI=1S/C7H16N2O2/c1-7(2,3)11-6(10)4-5(8)9/h5H,4,8-9H2,1-3H3
InChIKeyMXVNIJQEZRRUKY-UHFFFAOYSA-N
XLogP-0.04
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
CID 139456392
tert-butyl (3S)-3,4-diamino-4-oxobutanoate
CID 7019655
ditert-butyl (3S)-3-amino-2-oxopentanedioate
CID 175802480
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate
CID 88580512
tert-butyl (3R)-3-aminohex-4-enoate
CID 2733827
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
tert-butyl 4-amino-3-methoxybutanoate
CID 102921115
(2R)-2-amino-3-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 175588467
1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate
CID 10757845
tert-butyl (3S)-3-aminodecanoate
CID 165357180

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-diaminopropanoate?
The IUPAC name of tert-butyl 3,3-diaminopropanoate (CID 57031897) is tert-butyl 3,3-diaminopropanoate.
What is the SMILES notation for tert-butyl 3,3-diaminopropanoate?
The canonical SMILES for tert-butyl 3,3-diaminopropanoate is CC(C)(C)OC(=O)CC(N)N.
What is the InChIKey of tert-butyl 3,3-diaminopropanoate?
The InChIKey is MXVNIJQEZRRUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2/c1-7(2,3)11-6(10)4-5(8)9/h5H,4,8-9H2,1-3H3.
What are the key properties of tert-butyl 3,3-diaminopropanoate?
tert-butyl 3,3-diaminopropanoate has a molecular weight of 160.22 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-diaminopropanoate is sourced from PubChem (CID 57031897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).