[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2R)-2-(1-adamantyl)-2-bromoacetate

C18H25BrN2O4 — CID 8008068

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2R)-2-(1-adamantyl)-2-bromoacetate
SMILESC=CCNC(=O)NC(=O)COC(=O)[C@H](Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25BrN2O4/c1-2-3-20-17(24)21-14(22)10-25-16(23)15(19)18-7-11-4-12(8-18)6-13(5-11)9-18/h2,11-13,15H,1,3-10H2,(H2,20,21,22,24)/t11?,12?,13?,15-,18?/m0/s1
InChIKeyKDUQIQTWDVNOKX-ZJZJNUNYSA-N
MW413.31 g/mol
LogP2.52
Rot. Bonds6

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2R)-2-(1-adamantyl)-2-bromoacetate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2R)-2-(1-adamantyl)-2-bromoacetate (PubChem CID 8008068) has the molecular formula C18H25BrN2O4 and a molecular weight of 413.31 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2R)-2-(1-adamantyl)-2-bromoacetate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2R)-2-(1-adamantyl)-2-bromoacetate
PubChem CID8008068
Molecular FormulaC18H25BrN2O4
Molecular Weight413.31 g/mol
Exact Mass412.10
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2R)-2-(1-adamantyl)-2-bromoacetate
SMILESC=CCNC(=O)NC(=O)COC(=O)[C@H](Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25BrN2O4/c1-2-3-20-17(24)21-14(22)10-25-16(23)15(19)18-7-11-4-12(8-18)6-13(5-11)9-18/h2,11-13,15H,1,3-10H2,(H2,20,21,22,24)/t11?,12?,13?,15-,18?/m0/s1
InChIKeyKDUQIQTWDVNOKX-ZJZJNUNYSA-N
XLogP2.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-Oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(1-adamantyl)-2-bromoacetate
CID 5160272
[2-(Ethylcarbamoylamino)-2-oxoethyl] 2-(1-adamantyl)acetate
CID 3387074
[2-(methylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7414986
[2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415023
[2-oxo-2-(propylcarbamoylamino)ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415070
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7447963
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470426
[2-Oxo-2-(prop-2-enylcarbamoylamino)ethyl] adamantane-1-carboxylate
CID 7514475
[2-Oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(1-adamantyl)acetate
CID 7695467
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833123
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833156
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833164

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2R)-2-(1-adamantyl)-2-bromoacetate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2R)-2-(1-adamantyl)-2-bromoacetate (CID 8008068) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2R)-2-(1-adamantyl)-2-bromoacetate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2R)-2-(1-adamantyl)-2-bromoacetate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2R)-2-(1-adamantyl)-2-bromoacetate is C=CCNC(=O)NC(=O)COC(=O)[C@H](Br)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2R)-2-(1-adamantyl)-2-bromoacetate?
The InChIKey is KDUQIQTWDVNOKX-ZJZJNUNYSA-N. The full InChI is InChI=1S/C18H25BrN2O4/c1-2-3-20-17(24)21-14(22)10-25-16(23)15(19)18-7-11-4-12(8-18)6-13(5-11)9-18/h2,11-13,15H,1,3-10H2,(H2,20,21,22,24)/t11?,12?,13?,15-,18?/m0/s1.
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2R)-2-(1-adamantyl)-2-bromoacetate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2R)-2-(1-adamantyl)-2-bromoacetate has a molecular weight of 413.31 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2R)-2-(1-adamantyl)-2-bromoacetate is sourced from PubChem (CID 8008068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).