tridecyl 1-(2,2-dimethylpropoxycarbonylamino)cyclopentane-1-carboxylate

C25H47NO4 — CID 91732501

IUPACtridecyl 1-(2,2-dimethylpropoxycarbonylamino)cyclopentane-1-carboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1(NC(=O)OCC(C)(C)C)CCCC1
InChIInChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-17-20-29-22(27)25(18-15-16-19-25)26-23(28)30-21-24(2,3)4/h5-21H2,1-4H3,(H,26,28)
InChIKeyNFQSKHZZJRJBAG-UHFFFAOYSA-N
MW425.65 g/mol
LogP6.93
Rot. Bonds15

About tridecyl 1-(2,2-dimethylpropoxycarbonylamino)cyclopentane-1-carboxylate

tridecyl 1-(2,2-dimethylpropoxycarbonylamino)cyclopentane-1-carboxylate (PubChem CID 91732501) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is tridecyl 1-(2,2-dimethylpropoxycarbonylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametridecyl 1-(2,2-dimethylpropoxycarbonylamino)cyclopentane-1-carboxylate
PubChem CID91732501
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Nametridecyl 1-(2,2-dimethylpropoxycarbonylamino)cyclopentane-1-carboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1(NC(=O)OCC(C)(C)C)CCCC1
InChIInChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-17-20-29-22(27)25(18-15-16-19-25)26-23(28)30-21-24(2,3)4/h5-21H2,1-4H3,(H,26,28)
InChIKeyNFQSKHZZJRJBAG-UHFFFAOYSA-N
XLogP6.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tridecyl 1-(2,2-dimethylpropoxycarbonylamino)cyclopentane-1-carboxylate?
The IUPAC name of tridecyl 1-(2,2-dimethylpropoxycarbonylamino)cyclopentane-1-carboxylate (CID 91732501) is tridecyl 1-(2,2-dimethylpropoxycarbonylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for tridecyl 1-(2,2-dimethylpropoxycarbonylamino)cyclopentane-1-carboxylate?
The canonical SMILES for tridecyl 1-(2,2-dimethylpropoxycarbonylamino)cyclopentane-1-carboxylate is CCCCCCCCCCCCCOC(=O)C1(NC(=O)OCC(C)(C)C)CCCC1.
What is the InChIKey of tridecyl 1-(2,2-dimethylpropoxycarbonylamino)cyclopentane-1-carboxylate?
The InChIKey is NFQSKHZZJRJBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-17-20-29-22(27)25(18-15-16-19-25)26-23(28)30-21-24(2,3)4/h5-21H2,1-4H3,(H,26,28).
What are the key properties of tridecyl 1-(2,2-dimethylpropoxycarbonylamino)cyclopentane-1-carboxylate?
tridecyl 1-(2,2-dimethylpropoxycarbonylamino)cyclopentane-1-carboxylate has a molecular weight of 425.65 g/mol, XLogP of 6.93, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 1-(2,2-dimethylpropoxycarbonylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 91732501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).