tert-butyl 2,2-diaminoheptanoate;hydrochloride

C11H25ClN2O2 — CID 87385440

IUPACtert-butyl 2,2-diaminoheptanoate;hydrochloride
SMILESCCCCCC(N)(N)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C11H24N2O2.ClH/c1-5-6-7-8-11(12,13)9(14)15-10(2,3)4;/h5-8,12-13H2,1-4H3;1H
InChIKeyRQWMVWUONDWKLL-UHFFFAOYSA-N
MW252.79 g/mol
LogP1.94
Rot. Bonds5

About tert-butyl 2,2-diaminoheptanoate;hydrochloride

tert-butyl 2,2-diaminoheptanoate;hydrochloride (PubChem CID 87385440) has the molecular formula C11H25ClN2O2 and a molecular weight of 252.79 g/mol. Its IUPAC name is tert-butyl 2,2-diaminoheptanoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2,2-diaminoheptanoate;hydrochloride
PubChem CID87385440
Molecular FormulaC11H25ClN2O2
Molecular Weight252.79 g/mol
Exact Mass252.16
IUPAC Nametert-butyl 2,2-diaminoheptanoate;hydrochloride
SMILESCCCCCC(N)(N)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C11H24N2O2.ClH/c1-5-6-7-8-11(12,13)9(14)15-10(2,3)4;/h5-8,12-13H2,1-4H3;1H
InChIKeyRQWMVWUONDWKLL-UHFFFAOYSA-N
XLogP1.94
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2,2-diaminooctanoate
CID 88654355
ditert-butyl 2,2-di(tetradecyl)propanedioate
CID 164541291
ditert-butyl 2-heptyl-2-hydrazinylpropanedioate
CID 23302094
tert-butyl 2,2-dihydroperoxyoctanoate
CID 175456717
3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate
CID 141145438
tert-butyl (2S)-2-amino-2-hydroxypentanoate
CID 172785158
ethyl (2S)-2-amino-2-methyloctanoate;hydrochloride
CID 11817243
1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate
CID 91491713
2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395
4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid
CID 123622175
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893
tert-butyl 2-amino-2-methylbutanoate
CID 57065148

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-diaminoheptanoate;hydrochloride?
The IUPAC name of tert-butyl 2,2-diaminoheptanoate;hydrochloride (CID 87385440) is tert-butyl 2,2-diaminoheptanoate;hydrochloride.
What is the SMILES notation for tert-butyl 2,2-diaminoheptanoate;hydrochloride?
The canonical SMILES for tert-butyl 2,2-diaminoheptanoate;hydrochloride is CCCCCC(N)(N)C(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl 2,2-diaminoheptanoate;hydrochloride?
The InChIKey is RQWMVWUONDWKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2.ClH/c1-5-6-7-8-11(12,13)9(14)15-10(2,3)4;/h5-8,12-13H2,1-4H3;1H.
What are the key properties of tert-butyl 2,2-diaminoheptanoate;hydrochloride?
tert-butyl 2,2-diaminoheptanoate;hydrochloride has a molecular weight of 252.79 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-diaminoheptanoate;hydrochloride is sourced from PubChem (CID 87385440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).