heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate

C20H37NO4 — CID 91734431

IUPACheptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
SMILESCCCCCCCOC(=O)C1(NC(=O)OCCCCCC)CCCC1
InChIInChI=1S/C20H37NO4/c1-3-5-7-9-13-16-24-18(22)20(14-10-11-15-20)21-19(23)25-17-12-8-6-4-2/h3-17H2,1-2H3,(H,21,23)
InChIKeyOPUSZINVBJDFFH-UHFFFAOYSA-N
MW355.52 g/mol
LogP5.12
Rot. Bonds13

About heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate

heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate (PubChem CID 91734431) has the molecular formula C20H37NO4 and a molecular weight of 355.52 g/mol. Its IUPAC name is heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameheptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
PubChem CID91734431
Molecular FormulaC20H37NO4
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Nameheptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
SMILESCCCCCCCOC(=O)C1(NC(=O)OCCCCCC)CCCC1
InChIInChI=1S/C20H37NO4/c1-3-5-7-9-13-16-24-18(22)20(14-10-11-15-20)21-19(23)25-17-12-8-6-4-2/h3-17H2,1-2H3,(H,21,23)
InChIKeyOPUSZINVBJDFFH-UHFFFAOYSA-N
XLogP5.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.12
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-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734591
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-(ethoxycarbonylamino)cyclopentane-1-carboxylate
CID 91722475
nonyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate
CID 91722454
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 heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate?
The IUPAC name of heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate (CID 91734431) is heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate?
The canonical SMILES for heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate is CCCCCCCOC(=O)C1(NC(=O)OCCCCCC)CCCC1.
What is the InChIKey of heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate?
The InChIKey is OPUSZINVBJDFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO4/c1-3-5-7-9-13-16-24-18(22)20(14-10-11-15-20)21-19(23)25-17-12-8-6-4-2/h3-17H2,1-2H3,(H,21,23).
What are the key properties of heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate?
heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate has a molecular weight of 355.52 g/mol, XLogP of 5.12, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 91734431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).