tert-butyl (E,2R)-2,5-diaminopent-3-enoate

C9H18N2O2 — CID 97305816

IUPACtert-butyl (E,2R)-2,5-diaminopent-3-enoate
SMILESCC(C)(C)OC(=O)[C@H](N)/C=C/CN
InChIInChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)7(11)5-4-6-10/h4-5,7H,6,10-11H2,1-3H3/b5-4+/t7-/m1/s1
InChIKeyOJXHAMWSMUABAH-SMMXGFFBSA-N
MW186.25 g/mol
LogP0.17
Rot. Bonds3

About tert-butyl (E,2R)-2,5-diaminopent-3-enoate

tert-butyl (E,2R)-2,5-diaminopent-3-enoate (PubChem CID 97305816) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is tert-butyl (E,2R)-2,5-diaminopent-3-enoate.

Molecular Properties

Compound Nametert-butyl (E,2R)-2,5-diaminopent-3-enoate
PubChem CID97305816
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Nametert-butyl (E,2R)-2,5-diaminopent-3-enoate
SMILESCC(C)(C)OC(=O)[C@H](N)/C=C/CN
InChIInChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)7(11)5-4-6-10/h4-5,7H,6,10-11H2,1-3H3/b5-4+/t7-/m1/s1
InChIKeyOJXHAMWSMUABAH-SMMXGFFBSA-N
XLogP0.17
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-2-amino-5-hydroxypent-3-enoate
CID 174246993
tert-butyl N-[(E)-5-amino-1-methoxypent-3-en-2-yl]carbamate
CID 178201497
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 18947920
ditert-butyl 2-amino-3-(aminomethyl)butanedioate
CID 154956810
tert-butyl (E)-2-methylnon-6-enoate
CID 163879727
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
tert-butyl (2R)-2-amino-3-fluoropropanoate;hydrochloride
CID 171363962
tert-butyl [(E)-4-methylpent-2-enyl] carbonate
CID 101385228
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
tert-butyl 2-amino-5-fluoropentanoate
CID 5323645
tert-butyl (2S)-2-amino-3-cyclopropylpropanoate
CID 12018345

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2R)-2,5-diaminopent-3-enoate?
The IUPAC name of tert-butyl (E,2R)-2,5-diaminopent-3-enoate (CID 97305816) is tert-butyl (E,2R)-2,5-diaminopent-3-enoate.
What is the SMILES notation for tert-butyl (E,2R)-2,5-diaminopent-3-enoate?
The canonical SMILES for tert-butyl (E,2R)-2,5-diaminopent-3-enoate is CC(C)(C)OC(=O)[C@H](N)/C=C/CN.
What is the InChIKey of tert-butyl (E,2R)-2,5-diaminopent-3-enoate?
The InChIKey is OJXHAMWSMUABAH-SMMXGFFBSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)7(11)5-4-6-10/h4-5,7H,6,10-11H2,1-3H3/b5-4+/t7-/m1/s1.
What are the key properties of tert-butyl (E,2R)-2,5-diaminopent-3-enoate?
tert-butyl (E,2R)-2,5-diaminopent-3-enoate has a molecular weight of 186.25 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2R)-2,5-diaminopent-3-enoate is sourced from PubChem (CID 97305816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).