ethyl 1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-oxocyclododecane-1-carboxylate

C33H41NO6 — CID 154709013

IUPACethyl 1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-oxocyclododecane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCCCCCCCC1=O
InChIInChI=1S/C33H41NO6/c1-2-39-31(37)33(21-14-8-6-4-3-5-7-9-19-29(33)35)30(36)20-22-34-32(38)40-23-28-26-17-12-10-15-24(26)25-16-11-13-18-27(25)28/h10-13,15-18,28H,2-9,14,19-23H2,1H3,(H,34,38)
InChIKeyXSSDPFDIQLEJTG-UHFFFAOYSA-N
MW547.69 g/mol
LogP6.52
Rot. Bonds8

About ethyl 1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-oxocyclododecane-1-carboxylate

ethyl 1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-oxocyclododecane-1-carboxylate (PubChem CID 154709013) has the molecular formula C33H41NO6 and a molecular weight of 547.69 g/mol. Its IUPAC name is ethyl 1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-oxocyclododecane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-oxocyclododecane-1-carboxylate
PubChem CID154709013
Molecular FormulaC33H41NO6
Molecular Weight547.69 g/mol
Exact Mass547.29
IUPAC Nameethyl 1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-oxocyclododecane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCCCCCCCC1=O
InChIInChI=1S/C33H41NO6/c1-2-39-31(37)33(21-14-8-6-4-3-5-7-9-19-29(33)35)30(36)20-22-34-32(38)40-23-28-26-17-12-10-15-24(26)25-16-11-13-18-27(25)28/h10-13,15-18,28H,2-9,14,19-23H2,1H3,(H,34,38)
InChIKeyXSSDPFDIQLEJTG-UHFFFAOYSA-N
XLogP6.52
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.69
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-oxocyclododecane-1-carboxylate?
The IUPAC name of ethyl 1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-oxocyclododecane-1-carboxylate (CID 154709013) is ethyl 1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-oxocyclododecane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-oxocyclododecane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-oxocyclododecane-1-carboxylate is CCOC(=O)C1(C(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCCCCCCCC1=O.
What is the InChIKey of ethyl 1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-oxocyclododecane-1-carboxylate?
The InChIKey is XSSDPFDIQLEJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO6/c1-2-39-31(37)33(21-14-8-6-4-3-5-7-9-19-29(33)35)30(36)20-22-34-32(38)40-23-28-26-17-12-10-15-24(26)25-16-11-13-18-27(25)28/h10-13,15-18,28H,2-9,14,19-23H2,1H3,(H,34,38).
What are the key properties of ethyl 1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-oxocyclododecane-1-carboxylate?
ethyl 1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-oxocyclododecane-1-carboxylate has a molecular weight of 547.69 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-oxocyclododecane-1-carboxylate is sourced from PubChem (CID 154709013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).