ethyl 3-[(1S,2S)-1-azido-2-(3-oxononyl)cyclohexyl]propanoate

C20H35N3O3 — CID 11501484

IUPACethyl 3-[(1S,2S)-1-azido-2-(3-oxononyl)cyclohexyl]propanoate
SMILESCCCCCCC(=O)CC[C@@H]1CCCC[C@@]1(CCC(=O)OCC)N=[N+]=[N-]
InChIInChI=1S/C20H35N3O3/c1-3-5-6-7-11-18(24)13-12-17-10-8-9-15-20(17,22-23-21)16-14-19(25)26-4-2/h17H,3-16H2,1-2H3/t17-,20-/m0/s1
InChIKeyDQXPLIPQOHBGQG-PXNSSMCTSA-N
MW365.52 g/mol
LogP5.89
Rot. Bonds13

About ethyl 3-[(1S,2S)-1-azido-2-(3-oxononyl)cyclohexyl]propanoate

ethyl 3-[(1S,2S)-1-azido-2-(3-oxononyl)cyclohexyl]propanoate (PubChem CID 11501484) has the molecular formula C20H35N3O3 and a molecular weight of 365.52 g/mol. Its IUPAC name is ethyl 3-[(1S,2S)-1-azido-2-(3-oxononyl)cyclohexyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1S,2S)-1-azido-2-(3-oxononyl)cyclohexyl]propanoate
PubChem CID11501484
Molecular FormulaC20H35N3O3
Molecular Weight365.52 g/mol
Exact Mass365.27
IUPAC Nameethyl 3-[(1S,2S)-1-azido-2-(3-oxononyl)cyclohexyl]propanoate
SMILESCCCCCCC(=O)CC[C@@H]1CCCC[C@@]1(CCC(=O)OCC)N=[N+]=[N-]
InChIInChI=1S/C20H35N3O3/c1-3-5-6-7-11-18(24)13-12-17-10-8-9-15-20(17,22-23-21)16-14-19(25)26-4-2/h17H,3-16H2,1-2H3/t17-,20-/m0/s1
InChIKeyDQXPLIPQOHBGQG-PXNSSMCTSA-N
XLogP5.89
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.89
H-Bond Donors ≤ 50
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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Related Compounds

1-methoxy-6-(3-oxononyl)-1-azaspiro[4.5]decan-2-one
CID 164681516
spiro[5.5]undecan-5-ylmethyl octadecanoate
CID 22759869
ethyl decanoate;methanol
CID 161391102
1-cyclopentylpentadecan-3-one
CID 114969105
ethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate
CID 14772965
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
ethyl hexanoate;gadolinium
CID 174444534
ethyl undecanoate
CID 12327
CID 87572227
CID 87572227
1-(1,4-dioxaspiro[4.4]nonan-9-yl)octan-3-one
CID 152746966
1-cyclopentylhenicosan-4-one
CID 521722

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S,2S)-1-azido-2-(3-oxononyl)cyclohexyl]propanoate?
The IUPAC name of ethyl 3-[(1S,2S)-1-azido-2-(3-oxononyl)cyclohexyl]propanoate (CID 11501484) is ethyl 3-[(1S,2S)-1-azido-2-(3-oxononyl)cyclohexyl]propanoate.
What is the SMILES notation for ethyl 3-[(1S,2S)-1-azido-2-(3-oxononyl)cyclohexyl]propanoate?
The canonical SMILES for ethyl 3-[(1S,2S)-1-azido-2-(3-oxononyl)cyclohexyl]propanoate is CCCCCCC(=O)CC[C@@H]1CCCC[C@@]1(CCC(=O)OCC)N=[N+]=[N-].
What is the InChIKey of ethyl 3-[(1S,2S)-1-azido-2-(3-oxononyl)cyclohexyl]propanoate?
The InChIKey is DQXPLIPQOHBGQG-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H35N3O3/c1-3-5-6-7-11-18(24)13-12-17-10-8-9-15-20(17,22-23-21)16-14-19(25)26-4-2/h17H,3-16H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of ethyl 3-[(1S,2S)-1-azido-2-(3-oxononyl)cyclohexyl]propanoate?
ethyl 3-[(1S,2S)-1-azido-2-(3-oxononyl)cyclohexyl]propanoate has a molecular weight of 365.52 g/mol, XLogP of 5.89, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S,2S)-1-azido-2-(3-oxononyl)cyclohexyl]propanoate is sourced from PubChem (CID 11501484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).