pentadecyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate

C24H45NO4 — CID 91722475

IUPACpentadecyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1(NC(=O)OCC)CCCC1
InChIInChI=1S/C24H45NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21-29-22(26)24(19-16-17-20-24)25-23(27)28-4-2/h3-21H2,1-2H3,(H,25,27)
InChIKeyYSXHHQIOCLSZCH-UHFFFAOYSA-N
MW411.63 g/mol
LogP6.68
Rot. Bonds17

About pentadecyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate

pentadecyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate (PubChem CID 91722475) has the molecular formula C24H45NO4 and a molecular weight of 411.63 g/mol. Its IUPAC name is pentadecyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namepentadecyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate
PubChem CID91722475
Molecular FormulaC24H45NO4
Molecular Weight411.63 g/mol
Exact Mass411.33
IUPAC Namepentadecyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1(NC(=O)OCC)CCCC1
InChIInChI=1S/C24H45NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21-29-22(26)24(19-16-17-20-24)25-23(27)28-4-2/h3-21H2,1-2H3,(H,25,27)
InChIKeyYSXHHQIOCLSZCH-UHFFFAOYSA-N
XLogP6.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 56.68
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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Related Compounds

nonyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate
CID 91722454
nonyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734591
heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734431
octyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734443
decyl 1-(butoxycarbonylamino)cyclopentane-1-carboxylate
CID 91728459
undecyl 1-(propoxycarbonylamino)cyclopentane-1-carboxylate
CID 91725486
pentadecyl 1-(2-chloroethoxycarbonylamino)cyclopentane-1-carboxylate
CID 91730534
dodecyl 1-(2-methylpropoxycarbonylamino)cyclopentane-1-carboxylate
CID 91728465
tridecyl 1-(2,2-dimethylpropoxycarbonylamino)cyclopentane-1-carboxylate
CID 91732501
hexyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate
CID 91724285
tetradecyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate
CID 91724289
octyl 1-(but-2-ynoxycarbonylamino)cyclopentane-1-carboxylate
CID 91727342

Frequently Asked Questions

What is the IUPAC name of pentadecyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate?
The IUPAC name of pentadecyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate (CID 91722475) is pentadecyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for pentadecyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate?
The canonical SMILES for pentadecyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate is CCCCCCCCCCCCCCCOC(=O)C1(NC(=O)OCC)CCCC1.
What is the InChIKey of pentadecyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate?
The InChIKey is YSXHHQIOCLSZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21-29-22(26)24(19-16-17-20-24)25-23(27)28-4-2/h3-21H2,1-2H3,(H,25,27).
What are the key properties of pentadecyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate?
pentadecyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate has a molecular weight of 411.63 g/mol, XLogP of 6.68, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 91722475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).