amino 1-[9-(1-aminooxycarbonylcyclopentyl)-5-oxononyl]cyclopentane-1-carboxylate

C21H36N2O5 — CID 121354049

IUPACamino 1-[9-(1-aminooxycarbonylcyclopentyl)-5-oxononyl]cyclopentane-1-carboxylate
SMILESNOC(=O)C1(CCCCC(=O)CCCCC2(C(=O)ON)CCCC2)CCCC1
InChIInChI=1S/C21H36N2O5/c22-27-18(25)20(13-5-6-14-20)11-3-1-9-17(24)10-2-4-12-21(19(26)28-23)15-7-8-16-21/h1-16,22-23H2
InChIKeySKRDPBILLCJMIH-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.63
Rot. Bonds12

About amino 1-[9-(1-aminooxycarbonylcyclopentyl)-5-oxononyl]cyclopentane-1-carboxylate

amino 1-[9-(1-aminooxycarbonylcyclopentyl)-5-oxononyl]cyclopentane-1-carboxylate (PubChem CID 121354049) has the molecular formula C21H36N2O5 and a molecular weight of 396.53 g/mol. Its IUPAC name is amino 1-[9-(1-aminooxycarbonylcyclopentyl)-5-oxononyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameamino 1-[9-(1-aminooxycarbonylcyclopentyl)-5-oxononyl]cyclopentane-1-carboxylate
PubChem CID121354049
Molecular FormulaC21H36N2O5
Molecular Weight396.53 g/mol
Exact Mass396.26
IUPAC Nameamino 1-[9-(1-aminooxycarbonylcyclopentyl)-5-oxononyl]cyclopentane-1-carboxylate
SMILESNOC(=O)C1(CCCCC(=O)CCCCC2(C(=O)ON)CCCC2)CCCC1
InChIInChI=1S/C21H36N2O5/c22-27-18(25)20(13-5-6-14-20)11-3-1-9-17(24)10-2-4-12-21(19(26)28-23)15-7-8-16-21/h1-16,22-23H2
InChIKeySKRDPBILLCJMIH-UHFFFAOYSA-N
XLogP3.63
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of amino 1-[9-(1-aminooxycarbonylcyclopentyl)-5-oxononyl]cyclopentane-1-carboxylate?
The IUPAC name of amino 1-[9-(1-aminooxycarbonylcyclopentyl)-5-oxononyl]cyclopentane-1-carboxylate (CID 121354049) is amino 1-[9-(1-aminooxycarbonylcyclopentyl)-5-oxononyl]cyclopentane-1-carboxylate.
What is the SMILES notation for amino 1-[9-(1-aminooxycarbonylcyclopentyl)-5-oxononyl]cyclopentane-1-carboxylate?
The canonical SMILES for amino 1-[9-(1-aminooxycarbonylcyclopentyl)-5-oxononyl]cyclopentane-1-carboxylate is NOC(=O)C1(CCCCC(=O)CCCCC2(C(=O)ON)CCCC2)CCCC1.
What is the InChIKey of amino 1-[9-(1-aminooxycarbonylcyclopentyl)-5-oxononyl]cyclopentane-1-carboxylate?
The InChIKey is SKRDPBILLCJMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O5/c22-27-18(25)20(13-5-6-14-20)11-3-1-9-17(24)10-2-4-12-21(19(26)28-23)15-7-8-16-21/h1-16,22-23H2.
What are the key properties of amino 1-[9-(1-aminooxycarbonylcyclopentyl)-5-oxononyl]cyclopentane-1-carboxylate?
amino 1-[9-(1-aminooxycarbonylcyclopentyl)-5-oxononyl]cyclopentane-1-carboxylate has a molecular weight of 396.53 g/mol, XLogP of 3.63, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino 1-[9-(1-aminooxycarbonylcyclopentyl)-5-oxononyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 121354049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).