[2-(1-adamantyl)-1-amino-2-oxoethyl] carbamate

C13H20N2O3 — CID 175398617

IUPAC[2-(1-adamantyl)-1-amino-2-oxoethyl] carbamate
SMILESNC(=O)OC(N)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20N2O3/c14-11(18-12(15)17)10(16)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9,11H,1-6,14H2,(H2,15,17)
InChIKeyXNVRGGHTORLIFT-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.15
Rot. Bonds3

About [2-(1-adamantyl)-1-amino-2-oxoethyl] carbamate

[2-(1-adamantyl)-1-amino-2-oxoethyl] carbamate (PubChem CID 175398617) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is [2-(1-adamantyl)-1-amino-2-oxoethyl] carbamate.

Molecular Properties

Compound Name[2-(1-adamantyl)-1-amino-2-oxoethyl] carbamate
PubChem CID175398617
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name[2-(1-adamantyl)-1-amino-2-oxoethyl] carbamate
SMILESNC(=O)OC(N)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20N2O3/c14-11(18-12(15)17)10(16)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9,11H,1-6,14H2,(H2,15,17)
InChIKeyXNVRGGHTORLIFT-UHFFFAOYSA-N
XLogP1.15
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)-2,2-dihydroxyethanone
CID 15174047
adamantane-1-carboxamide
CID 21686
1-(1-adamantyl)-2-chloropropan-1-one
CID 87401227
(2R)-1-(1-adamantyl)-2-bromopropan-1-one
CID 7058463
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl]-methylazanium
CID 7064893
3-(1-adamantyl)pentan-2-yl carbamate
CID 57081308
[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl]-propan-2-ylazanium
CID 7470790
adamantane-1-carboxylic acid;cobalt
CID 174948331
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone
CID 10929489
[5-(1-adamantyl)-5-oxopentan-2-yl] acetate
CID 10755078
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate
CID 7514502

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-1-amino-2-oxoethyl] carbamate?
The IUPAC name of [2-(1-adamantyl)-1-amino-2-oxoethyl] carbamate (CID 175398617) is [2-(1-adamantyl)-1-amino-2-oxoethyl] carbamate.
What is the SMILES notation for [2-(1-adamantyl)-1-amino-2-oxoethyl] carbamate?
The canonical SMILES for [2-(1-adamantyl)-1-amino-2-oxoethyl] carbamate is NC(=O)OC(N)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyl)-1-amino-2-oxoethyl] carbamate?
The InChIKey is XNVRGGHTORLIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c14-11(18-12(15)17)10(16)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9,11H,1-6,14H2,(H2,15,17).
What are the key properties of [2-(1-adamantyl)-1-amino-2-oxoethyl] carbamate?
[2-(1-adamantyl)-1-amino-2-oxoethyl] carbamate has a molecular weight of 252.31 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-1-amino-2-oxoethyl] carbamate is sourced from PubChem (CID 175398617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).