methyl N-(adamantane-1-carbonylamino)carbamate

C13H20N2O3 — CID 3920722

IUPACmethyl N-(adamantane-1-carbonylamino)carbamate
SMILESCOC(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20N2O3/c1-18-12(17)15-14-11(16)13-5-8-2-9(6-13)4-10(3-8)7-13/h8-10H,2-7H2,1H3,(H,14,16)(H,15,17)
InChIKeyQHVNYWAQQBUNKD-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.59
Rot. Bonds1

About methyl N-(adamantane-1-carbonylamino)carbamate

methyl N-(adamantane-1-carbonylamino)carbamate (PubChem CID 3920722) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl N-(adamantane-1-carbonylamino)carbamate.

Molecular Properties

Compound Namemethyl N-(adamantane-1-carbonylamino)carbamate
PubChem CID3920722
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Namemethyl N-(adamantane-1-carbonylamino)carbamate
SMILESCOC(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20N2O3/c1-18-12(17)15-14-11(16)13-5-8-2-9(6-13)4-10(3-8)7-13/h8-10H,2-7H2,1H3,(H,14,16)(H,15,17)
InChIKeyQHVNYWAQQBUNKD-UHFFFAOYSA-N
XLogP1.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(adamantane-1-carbonylamino)carbamate?
The IUPAC name of methyl N-(adamantane-1-carbonylamino)carbamate (CID 3920722) is methyl N-(adamantane-1-carbonylamino)carbamate.
What is the SMILES notation for methyl N-(adamantane-1-carbonylamino)carbamate?
The canonical SMILES for methyl N-(adamantane-1-carbonylamino)carbamate is COC(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl N-(adamantane-1-carbonylamino)carbamate?
The InChIKey is QHVNYWAQQBUNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-18-12(17)15-14-11(16)13-5-8-2-9(6-13)4-10(3-8)7-13/h8-10H,2-7H2,1H3,(H,14,16)(H,15,17).
What are the key properties of methyl N-(adamantane-1-carbonylamino)carbamate?
methyl N-(adamantane-1-carbonylamino)carbamate has a molecular weight of 252.31 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(adamantane-1-carbonylamino)carbamate is sourced from PubChem (CID 3920722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).