2-(2,2-dibromoacetyl)oxyethyl 3-aminocyclohexane-1-carboxylate

C11H17Br2NO4 — CID 162508388

IUPAC2-(2,2-dibromoacetyl)oxyethyl 3-aminocyclohexane-1-carboxylate
SMILESNC1CCCC(C(=O)OCCOC(=O)C(Br)Br)C1
InChIInChI=1S/C11H17Br2NO4/c12-9(13)11(16)18-5-4-17-10(15)7-2-1-3-8(14)6-7/h7-9H,1-6,14H2
InChIKeyONELEKWPRXMODA-UHFFFAOYSA-N
MW387.07 g/mol
LogP1.71
Rot. Bonds5

About 2-(2,2-dibromoacetyl)oxyethyl 3-aminocyclohexane-1-carboxylate

2-(2,2-dibromoacetyl)oxyethyl 3-aminocyclohexane-1-carboxylate (PubChem CID 162508388) has the molecular formula C11H17Br2NO4 and a molecular weight of 387.07 g/mol. Its IUPAC name is 2-(2,2-dibromoacetyl)oxyethyl 3-aminocyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-(2,2-dibromoacetyl)oxyethyl 3-aminocyclohexane-1-carboxylate
PubChem CID162508388
Molecular FormulaC11H17Br2NO4
Molecular Weight387.07 g/mol
Exact Mass384.95
IUPAC Name2-(2,2-dibromoacetyl)oxyethyl 3-aminocyclohexane-1-carboxylate
SMILESNC1CCCC(C(=O)OCCOC(=O)C(Br)Br)C1
InChIInChI=1S/C11H17Br2NO4/c12-9(13)11(16)18-5-4-17-10(15)7-2-1-3-8(14)6-7/h7-9H,1-6,14H2
InChIKeyONELEKWPRXMODA-UHFFFAOYSA-N
XLogP1.71
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.07
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 3-aminocyclohexane-1-carboxylate
CID 63043382
2-butoxyethyl 3-aminocyclohexane-1-carboxylate
CID 55148657
2-(2,2-dibromoacetyl)oxyethyl piperidine-4-carboxylate
CID 162508841
cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride
CID 170996917
2-propan-2-yloxyethyl 3-hydroxycyclohexane-1-carboxylate
CID 71088948
2-propan-2-yloxyethyl (3R)-3-hydroxycyclohexane-1-carboxylate
CID 71033428
1-(3-aminocyclohexyl)-4-methoxy-2-methylbutan-1-one
CID 116568865
oxan-2-ylmethyl 3-aminocyclohexane-1-carboxylate
CID 55148465
(3S)-3-aminocyclohexane-1-carboxylic acid
CID 67383005
cis-pentyl (1R,3S)-3-aminocyclopentane-1-carboxylate
CID 106323832
2-(2-methylbutanoyloxy)ethyl cyclohexanecarboxylate
CID 118048088
1-[(1S,3S)-3-aminocyclohexyl]ethanone
CID 98010319

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dibromoacetyl)oxyethyl 3-aminocyclohexane-1-carboxylate?
The IUPAC name of 2-(2,2-dibromoacetyl)oxyethyl 3-aminocyclohexane-1-carboxylate (CID 162508388) is 2-(2,2-dibromoacetyl)oxyethyl 3-aminocyclohexane-1-carboxylate.
What is the SMILES notation for 2-(2,2-dibromoacetyl)oxyethyl 3-aminocyclohexane-1-carboxylate?
The canonical SMILES for 2-(2,2-dibromoacetyl)oxyethyl 3-aminocyclohexane-1-carboxylate is NC1CCCC(C(=O)OCCOC(=O)C(Br)Br)C1.
What is the InChIKey of 2-(2,2-dibromoacetyl)oxyethyl 3-aminocyclohexane-1-carboxylate?
The InChIKey is ONELEKWPRXMODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Br2NO4/c12-9(13)11(16)18-5-4-17-10(15)7-2-1-3-8(14)6-7/h7-9H,1-6,14H2.
What are the key properties of 2-(2,2-dibromoacetyl)oxyethyl 3-aminocyclohexane-1-carboxylate?
2-(2,2-dibromoacetyl)oxyethyl 3-aminocyclohexane-1-carboxylate has a molecular weight of 387.07 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dibromoacetyl)oxyethyl 3-aminocyclohexane-1-carboxylate is sourced from PubChem (CID 162508388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).