[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate

C14H20BrNO3 — CID 98306479

IUPAC[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
SMILESCNC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C14H20BrNO3/c1-16-11(17)7-19-12(18)13-3-9-2-10(4-13)6-14(15,5-9)8-13/h9-10H,2-8H2,1H3,(H,16,17)/t9-,10-,13?,14?/m1/s1
InChIKeyFTYXSQJWSPQWIL-UZXYAUHMSA-N
MW330.22 g/mol
LogP2.01
Rot. Bonds3

About [2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate

[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 98306479) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
PubChem CID98306479
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
SMILESCNC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C14H20BrNO3/c1-16-11(17)7-19-12(18)13-3-9-2-10(4-13)6-14(15,5-9)8-13/h9-10H,2-8H2,1H3,(H,16,17)/t9-,10-,13?,14?/m1/s1
InChIKeyFTYXSQJWSPQWIL-UZXYAUHMSA-N
XLogP2.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[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
[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-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 98590609
[2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415252
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98401636
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306449
[2-(methylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4310551
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 55315856
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 5145434
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98289795

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate (CID 98306479) is [2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate is CNC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is FTYXSQJWSPQWIL-UZXYAUHMSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-16-11(17)7-19-12(18)13-3-9-2-10(4-13)6-14(15,5-9)8-13/h9-10H,2-8H2,1H3,(H,16,17)/t9-,10-,13?,14?/m1/s1.
What are the key properties of [2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 330.22 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 98306479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).