butyl 2-imino-2-propan-2-yloxyacetate;hydrochloride

C9H18ClNO3 — CID 11333560

IUPACbutyl 2-imino-2-propan-2-yloxyacetate;hydrochloride
SMILESCl.[H]/N=C(\OC(C)C)C(=O)OCCCC
InChIInChI=1S/C9H17NO3.ClH/c1-4-5-6-12-9(11)8(10)13-7(2)3;/h7,10H,4-6H2,1-3H3;1H/b10-8-;
InChIKeyVMQLETOBAGOUCQ-DQMXGCRQSA-N
MW223.70 g/mol
LogP2.15
Rot. Bonds4

About butyl 2-imino-2-propan-2-yloxyacetate;hydrochloride

butyl 2-imino-2-propan-2-yloxyacetate;hydrochloride (PubChem CID 11333560) has the molecular formula C9H18ClNO3 and a molecular weight of 223.70 g/mol. Its IUPAC name is butyl 2-imino-2-propan-2-yloxyacetate;hydrochloride.

Molecular Properties

Compound Namebutyl 2-imino-2-propan-2-yloxyacetate;hydrochloride
PubChem CID11333560
Molecular FormulaC9H18ClNO3
Molecular Weight223.70 g/mol
Exact Mass223.10
IUPAC Namebutyl 2-imino-2-propan-2-yloxyacetate;hydrochloride
SMILESCl.[H]/N=C(\OC(C)C)C(=O)OCCCC
InChIInChI=1S/C9H17NO3.ClH/c1-4-5-6-12-9(11)8(10)13-7(2)3;/h7,10H,4-6H2,1-3H3;1H/b10-8-;
InChIKeyVMQLETOBAGOUCQ-DQMXGCRQSA-N
XLogP2.15
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate
CID 156762089
dibutyl 2,3-di(propan-2-yl)but-2-enedioate
CID 123256400
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506
heptyl 2-iminopropanoate
CID 174678170
acetic acid;butyl acetate;propan-2-yl acetate
CID 174840013
butyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate
CID 134518483
(3-butoxy-3-oxoprop-1-en-2-yl)-trimethylazanium
CID 57170185
1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate
CID 173163104
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
acetic acid;dibutyl oxalate
CID 175057200
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080

Frequently Asked Questions

What is the IUPAC name of butyl 2-imino-2-propan-2-yloxyacetate;hydrochloride?
The IUPAC name of butyl 2-imino-2-propan-2-yloxyacetate;hydrochloride (CID 11333560) is butyl 2-imino-2-propan-2-yloxyacetate;hydrochloride.
What is the SMILES notation for butyl 2-imino-2-propan-2-yloxyacetate;hydrochloride?
The canonical SMILES for butyl 2-imino-2-propan-2-yloxyacetate;hydrochloride is Cl.[H]/N=C(\OC(C)C)C(=O)OCCCC.
What is the InChIKey of butyl 2-imino-2-propan-2-yloxyacetate;hydrochloride?
The InChIKey is VMQLETOBAGOUCQ-DQMXGCRQSA-N. The full InChI is InChI=1S/C9H17NO3.ClH/c1-4-5-6-12-9(11)8(10)13-7(2)3;/h7,10H,4-6H2,1-3H3;1H/b10-8-;.
What are the key properties of butyl 2-imino-2-propan-2-yloxyacetate;hydrochloride?
butyl 2-imino-2-propan-2-yloxyacetate;hydrochloride has a molecular weight of 223.70 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-imino-2-propan-2-yloxyacetate;hydrochloride is sourced from PubChem (CID 11333560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).