ethyl 1-(3-azidopropylamino)-2-methylcyclopentane-1-carboxylate

C12H22N4O2 — CID 66188553

IUPACethyl 1-(3-azidopropylamino)-2-methylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NCCCN=[N+]=[N-])CCCC1C
InChIInChI=1S/C12H22N4O2/c1-3-18-11(17)12(7-4-6-10(12)2)14-8-5-9-15-16-13/h10,14H,3-9H2,1-2H3
InChIKeyQPXBBCMFBYTZMZ-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.40
Rot. Bonds7

About ethyl 1-(3-azidopropylamino)-2-methylcyclopentane-1-carboxylate

ethyl 1-(3-azidopropylamino)-2-methylcyclopentane-1-carboxylate (PubChem CID 66188553) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 1-(3-azidopropylamino)-2-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-azidopropylamino)-2-methylcyclopentane-1-carboxylate
PubChem CID66188553
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Nameethyl 1-(3-azidopropylamino)-2-methylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NCCCN=[N+]=[N-])CCCC1C
InChIInChI=1S/C12H22N4O2/c1-3-18-11(17)12(7-4-6-10(12)2)14-8-5-9-15-16-13/h10,14H,3-9H2,1-2H3
InChIKeyQPXBBCMFBYTZMZ-UHFFFAOYSA-N
XLogP2.40
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-azidopropylamino)-2-methylcyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(3-azidopropylamino)-2-methylcyclopentane-1-carboxylate (CID 66188553) is ethyl 1-(3-azidopropylamino)-2-methylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(3-azidopropylamino)-2-methylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(3-azidopropylamino)-2-methylcyclopentane-1-carboxylate is CCOC(=O)C1(NCCCN=[N+]=[N-])CCCC1C.
What is the InChIKey of ethyl 1-(3-azidopropylamino)-2-methylcyclopentane-1-carboxylate?
The InChIKey is QPXBBCMFBYTZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-3-18-11(17)12(7-4-6-10(12)2)14-8-5-9-15-16-13/h10,14H,3-9H2,1-2H3.
What are the key properties of ethyl 1-(3-azidopropylamino)-2-methylcyclopentane-1-carboxylate?
ethyl 1-(3-azidopropylamino)-2-methylcyclopentane-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-azidopropylamino)-2-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 66188553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).