(3-cyano-4-imino-2-oxopentyl) (5S,7R)-3-bromoadamantane-1-carboxylate

C17H21BrN2O3 — CID 7937014

IUPAC(3-cyano-4-imino-2-oxopentyl) (5S,7R)-3-bromoadamantane-1-carboxylate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C17H21BrN2O3/c1-10(20)13(7-19)14(21)8-23-15(22)16-3-11-2-12(4-16)6-17(18,5-11)9-16/h11-13,20H,2-6,8-9H2,1H3/b20-10+/t11-,12+,13?,16?,17?
InChIKeyXROUNJQYWFGCLX-ZZJSDWCLSA-N
MW381.27 g/mol
LogP3.01
Rot. Bonds5

About (3-cyano-4-imino-2-oxopentyl) (5S,7R)-3-bromoadamantane-1-carboxylate

(3-cyano-4-imino-2-oxopentyl) (5S,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 7937014) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) (5S,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) (5S,7R)-3-bromoadamantane-1-carboxylate
PubChem CID7937014
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Name(3-cyano-4-imino-2-oxopentyl) (5S,7R)-3-bromoadamantane-1-carboxylate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C17H21BrN2O3/c1-10(20)13(7-19)14(21)8-23-15(22)16-3-11-2-12(4-16)6-17(18,5-11)9-16/h11-13,20H,2-6,8-9H2,1H3/b20-10+/t11-,12+,13?,16?,17?
InChIKeyXROUNJQYWFGCLX-ZZJSDWCLSA-N
XLogP3.01
TPSA91.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) (5S,7S)-3-bromoadamantane-1-carboxylate
CID 21202971
[(3R)-5-[(5S,7S)-3-bromoadamantane-1-carbonyl]oxy-3-cyano-4-oxopent-1-en-2-yl]azanium
CID 23309132
[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306479
[2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 23350592
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833164
3-bromoadamantane-1-carboximidamide
CID 18373591
[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182
[2-(4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415160
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4218406
[2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 98590609
(3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7809413
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98289795

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) (5S,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) (5S,7R)-3-bromoadamantane-1-carboxylate (CID 7937014) is (3-cyano-4-imino-2-oxopentyl) (5S,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) (5S,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) (5S,7R)-3-bromoadamantane-1-carboxylate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) (5S,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is XROUNJQYWFGCLX-ZZJSDWCLSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c1-10(20)13(7-19)14(21)8-23-15(22)16-3-11-2-12(4-16)6-17(18,5-11)9-16/h11-13,20H,2-6,8-9H2,1H3/b20-10+/t11-,12+,13?,16?,17?.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) (5S,7R)-3-bromoadamantane-1-carboxylate?
(3-cyano-4-imino-2-oxopentyl) (5S,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 381.27 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) (5S,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 7937014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).