pentadecyl 1-(2-chloroethoxycarbonylamino)cyclopentane-1-carboxylate

C24H44ClNO4 — CID 91730534

IUPACpentadecyl 1-(2-chloroethoxycarbonylamino)cyclopentane-1-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1(NC(=O)OCCCl)CCCC1
InChIInChI=1S/C24H44ClNO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-20-29-22(27)24(17-14-15-18-24)26-23(28)30-21-19-25/h2-21H2,1H3,(H,26,28)
InChIKeyHLUBHNGBNXTBLL-UHFFFAOYSA-N
MW446.07 g/mol
LogP6.90
Rot. Bonds18

About pentadecyl 1-(2-chloroethoxycarbonylamino)cyclopentane-1-carboxylate

pentadecyl 1-(2-chloroethoxycarbonylamino)cyclopentane-1-carboxylate (PubChem CID 91730534) has the molecular formula C24H44ClNO4 and a molecular weight of 446.07 g/mol. Its IUPAC name is pentadecyl 1-(2-chloroethoxycarbonylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namepentadecyl 1-(2-chloroethoxycarbonylamino)cyclopentane-1-carboxylate
PubChem CID91730534
Molecular FormulaC24H44ClNO4
Molecular Weight446.07 g/mol
Exact Mass445.30
IUPAC Namepentadecyl 1-(2-chloroethoxycarbonylamino)cyclopentane-1-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1(NC(=O)OCCCl)CCCC1
InChIInChI=1S/C24H44ClNO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-20-29-22(27)24(17-14-15-18-24)26-23(28)30-21-19-25/h2-21H2,1H3,(H,26,28)
InChIKeyHLUBHNGBNXTBLL-UHFFFAOYSA-N
XLogP6.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.07
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentadecyl 1-(2-chloroethoxycarbonylamino)cyclopentane-1-carboxylate?
The IUPAC name of pentadecyl 1-(2-chloroethoxycarbonylamino)cyclopentane-1-carboxylate (CID 91730534) is pentadecyl 1-(2-chloroethoxycarbonylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for pentadecyl 1-(2-chloroethoxycarbonylamino)cyclopentane-1-carboxylate?
The canonical SMILES for pentadecyl 1-(2-chloroethoxycarbonylamino)cyclopentane-1-carboxylate is CCCCCCCCCCCCCCCOC(=O)C1(NC(=O)OCCCl)CCCC1.
What is the InChIKey of pentadecyl 1-(2-chloroethoxycarbonylamino)cyclopentane-1-carboxylate?
The InChIKey is HLUBHNGBNXTBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44ClNO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-20-29-22(27)24(17-14-15-18-24)26-23(28)30-21-19-25/h2-21H2,1H3,(H,26,28).
What are the key properties of pentadecyl 1-(2-chloroethoxycarbonylamino)cyclopentane-1-carboxylate?
pentadecyl 1-(2-chloroethoxycarbonylamino)cyclopentane-1-carboxylate has a molecular weight of 446.07 g/mol, XLogP of 6.90, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 1-(2-chloroethoxycarbonylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 91730534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).