(3-imino-2,2-dimethylpropyl) 2-methylpropanoate

C9H17NO2 — CID 23064745

IUPAC(3-imino-2,2-dimethylpropyl) 2-methylpropanoate
SMILES[H]/N=C/C(C)(C)COC(=O)C(C)C
InChIInChI=1S/C9H17NO2/c1-7(2)8(11)12-6-9(3,4)5-10/h5,7,10H,6H2,1-4H3/b10-5+
InChIKeyOFYHDVHFFJJPSN-BJMVGYQFSA-N
MW171.24 g/mol
LogP1.86
Rot. Bonds4

About (3-imino-2,2-dimethylpropyl) 2-methylpropanoate

(3-imino-2,2-dimethylpropyl) 2-methylpropanoate (PubChem CID 23064745) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (3-imino-2,2-dimethylpropyl) 2-methylpropanoate.

Molecular Properties

Compound Name(3-imino-2,2-dimethylpropyl) 2-methylpropanoate
PubChem CID23064745
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(3-imino-2,2-dimethylpropyl) 2-methylpropanoate
SMILES[H]/N=C/C(C)(C)COC(=O)C(C)C
InChIInChI=1S/C9H17NO2/c1-7(2)8(11)12-6-9(3,4)5-10/h5,7,10H,6H2,1-4H3/b10-5+
InChIKeyOFYHDVHFFJJPSN-BJMVGYQFSA-N
XLogP1.86
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-iminopropanoate
CID 22749237
Ethyl 3-imino-2-methylpropanoate
CID 54550112
Butyl 3-imino-2-methylpropanoate
CID 53647701
Methyl 3-imino-2-methylpropanoate
CID 53852807
Propyl 3-iminopropanoate
CID 54416384
Propyl 3-imino-2-methylpropanoate
CID 57167242
Ethyl 2-methyl-3-propyliminopropanoate
CID 57319007
Ethyl 2-methyl-3-(2-methylpropylimino)propanoate
CID 90742363
Propyl 2-methanimidoylbutanoate
CID 91365940
Butyl 2-methanimidoylbutanoate
CID 118480969
Butyl 3-imino-2,2-dimethylpropanoate
CID 118481003
Pentyl 3-imino-2-methylpropanoate
CID 118481047

Frequently Asked Questions

What is the IUPAC name of (3-imino-2,2-dimethylpropyl) 2-methylpropanoate?
The IUPAC name of (3-imino-2,2-dimethylpropyl) 2-methylpropanoate (CID 23064745) is (3-imino-2,2-dimethylpropyl) 2-methylpropanoate.
What is the SMILES notation for (3-imino-2,2-dimethylpropyl) 2-methylpropanoate?
The canonical SMILES for (3-imino-2,2-dimethylpropyl) 2-methylpropanoate is [H]/N=C/C(C)(C)COC(=O)C(C)C.
What is the InChIKey of (3-imino-2,2-dimethylpropyl) 2-methylpropanoate?
The InChIKey is OFYHDVHFFJJPSN-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(2)8(11)12-6-9(3,4)5-10/h5,7,10H,6H2,1-4H3/b10-5+.
What are the key properties of (3-imino-2,2-dimethylpropyl) 2-methylpropanoate?
(3-imino-2,2-dimethylpropyl) 2-methylpropanoate has a molecular weight of 171.24 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-imino-2,2-dimethylpropyl) 2-methylpropanoate is sourced from PubChem (CID 23064745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).