ethyl N-[[(5R,7R)-3-acetamidoadamantane-1-carbonyl]amino]carbamate

C16H25N3O4 — CID 98301742

IUPACethyl N-[[(5R,7R)-3-acetamidoadamantane-1-carbonyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)C12C[C@H]3C[C@@H](CC(NC(C)=O)(C3)C1)C2
InChIInChI=1S/C16H25N3O4/c1-3-23-14(22)19-18-13(21)15-5-11-4-12(6-15)8-16(7-11,9-15)17-10(2)20/h11-12H,3-9H2,1-2H3,(H,17,20)(H,18,21)(H,19,22)/t11-,12-,15?,16?/m1/s1
InChIKeyHSTBMIRIYWBPLY-CPWXYTRJSA-N
MW323.39 g/mol
LogP1.24
Rot. Bonds3

About ethyl N-[[(5R,7R)-3-acetamidoadamantane-1-carbonyl]amino]carbamate

ethyl N-[[(5R,7R)-3-acetamidoadamantane-1-carbonyl]amino]carbamate (PubChem CID 98301742) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl N-[[(5R,7R)-3-acetamidoadamantane-1-carbonyl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[(5R,7R)-3-acetamidoadamantane-1-carbonyl]amino]carbamate
PubChem CID98301742
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Nameethyl N-[[(5R,7R)-3-acetamidoadamantane-1-carbonyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)C12C[C@H]3C[C@@H](CC(NC(C)=O)(C3)C1)C2
InChIInChI=1S/C16H25N3O4/c1-3-23-14(22)19-18-13(21)15-5-11-4-12(6-15)8-16(7-11,9-15)17-10(2)20/h11-12H,3-9H2,1-2H3,(H,17,20)(H,18,21)(H,19,22)/t11-,12-,15?,16?/m1/s1
InChIKeyHSTBMIRIYWBPLY-CPWXYTRJSA-N
XLogP1.24
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 ethyl N-[[(5R,7R)-3-acetamidoadamantane-1-carbonyl]amino]carbamate?
The IUPAC name of ethyl N-[[(5R,7R)-3-acetamidoadamantane-1-carbonyl]amino]carbamate (CID 98301742) is ethyl N-[[(5R,7R)-3-acetamidoadamantane-1-carbonyl]amino]carbamate.
What is the SMILES notation for ethyl N-[[(5R,7R)-3-acetamidoadamantane-1-carbonyl]amino]carbamate?
The canonical SMILES for ethyl N-[[(5R,7R)-3-acetamidoadamantane-1-carbonyl]amino]carbamate is CCOC(=O)NNC(=O)C12C[C@H]3C[C@@H](CC(NC(C)=O)(C3)C1)C2.
What is the InChIKey of ethyl N-[[(5R,7R)-3-acetamidoadamantane-1-carbonyl]amino]carbamate?
The InChIKey is HSTBMIRIYWBPLY-CPWXYTRJSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-3-23-14(22)19-18-13(21)15-5-11-4-12(6-15)8-16(7-11,9-15)17-10(2)20/h11-12H,3-9H2,1-2H3,(H,17,20)(H,18,21)(H,19,22)/t11-,12-,15?,16?/m1/s1.
What are the key properties of ethyl N-[[(5R,7R)-3-acetamidoadamantane-1-carbonyl]amino]carbamate?
ethyl N-[[(5R,7R)-3-acetamidoadamantane-1-carbonyl]amino]carbamate has a molecular weight of 323.39 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(5R,7R)-3-acetamidoadamantane-1-carbonyl]amino]carbamate is sourced from PubChem (CID 98301742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).