hexyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate

C16H25NO4 — CID 91724285

IUPAChexyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate
SMILESC#CCOC(=O)NC1(C(=O)OCCCCCC)CCCC1
InChIInChI=1S/C16H25NO4/c1-3-5-6-9-13-20-14(18)16(10-7-8-11-16)17-15(19)21-12-4-2/h2H,3,5-13H2,1H3,(H,17,19)
InChIKeyCLIJOBVJHBSFLV-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.78
Rot. Bonds8

About hexyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate

hexyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate (PubChem CID 91724285) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is hexyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namehexyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate
PubChem CID91724285
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namehexyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate
SMILESC#CCOC(=O)NC1(C(=O)OCCCCCC)CCCC1
InChIInChI=1S/C16H25NO4/c1-3-5-6-9-13-20-14(18)16(10-7-8-11-16)17-15(19)21-12-4-2/h2H,3,5-13H2,1H3,(H,17,19)
InChIKeyCLIJOBVJHBSFLV-UHFFFAOYSA-N
XLogP2.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tetradecyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate
CID 91724289
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
octyl 1-(but-2-ynoxycarbonylamino)cyclopentane-1-carboxylate
CID 91727342
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

Frequently Asked Questions

What is the IUPAC name of hexyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate?
The IUPAC name of hexyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate (CID 91724285) is hexyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for hexyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate?
The canonical SMILES for hexyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate is C#CCOC(=O)NC1(C(=O)OCCCCCC)CCCC1.
What is the InChIKey of hexyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate?
The InChIKey is CLIJOBVJHBSFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-3-5-6-9-13-20-14(18)16(10-7-8-11-16)17-15(19)21-12-4-2/h2H,3,5-13H2,1H3,(H,17,19).
What are the key properties of hexyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate?
hexyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 91724285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).