octyl 1-(but-2-ynoxycarbonylamino)cyclopentane-1-carboxylate

C19H31NO4 — CID 91727342

IUPACoctyl 1-(but-2-ynoxycarbonylamino)cyclopentane-1-carboxylate
SMILESCC#CCOC(=O)NC1(C(=O)OCCCCCCCC)CCCC1
InChIInChI=1S/C19H31NO4/c1-3-5-7-8-9-12-16-23-17(21)19(13-10-11-14-19)20-18(22)24-15-6-4-2/h3,5,7-16H2,1-2H3,(H,20,22)
InChIKeyIOIGYYGYLAWUNB-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.95
Rot. Bonds10

About octyl 1-(but-2-ynoxycarbonylamino)cyclopentane-1-carboxylate

octyl 1-(but-2-ynoxycarbonylamino)cyclopentane-1-carboxylate (PubChem CID 91727342) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is octyl 1-(but-2-ynoxycarbonylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameoctyl 1-(but-2-ynoxycarbonylamino)cyclopentane-1-carboxylate
PubChem CID91727342
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Nameoctyl 1-(but-2-ynoxycarbonylamino)cyclopentane-1-carboxylate
SMILESCC#CCOC(=O)NC1(C(=O)OCCCCCCCC)CCCC1
InChIInChI=1S/C19H31NO4/c1-3-5-7-8-9-12-16-23-17(21)19(13-10-11-14-19)20-18(22)24-15-6-4-2/h3,5,7-16H2,1-2H3,(H,20,22)
InChIKeyIOIGYYGYLAWUNB-UHFFFAOYSA-N
XLogP3.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.95
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

nonyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734591
heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734431
octyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734443
hexyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate
CID 91724285
tetradecyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate
CID 91724289
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

Frequently Asked Questions

What is the IUPAC name of octyl 1-(but-2-ynoxycarbonylamino)cyclopentane-1-carboxylate?
The IUPAC name of octyl 1-(but-2-ynoxycarbonylamino)cyclopentane-1-carboxylate (CID 91727342) is octyl 1-(but-2-ynoxycarbonylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for octyl 1-(but-2-ynoxycarbonylamino)cyclopentane-1-carboxylate?
The canonical SMILES for octyl 1-(but-2-ynoxycarbonylamino)cyclopentane-1-carboxylate is CC#CCOC(=O)NC1(C(=O)OCCCCCCCC)CCCC1.
What is the InChIKey of octyl 1-(but-2-ynoxycarbonylamino)cyclopentane-1-carboxylate?
The InChIKey is IOIGYYGYLAWUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-3-5-7-8-9-12-16-23-17(21)19(13-10-11-14-19)20-18(22)24-15-6-4-2/h3,5,7-16H2,1-2H3,(H,20,22).
What are the key properties of octyl 1-(but-2-ynoxycarbonylamino)cyclopentane-1-carboxylate?
octyl 1-(but-2-ynoxycarbonylamino)cyclopentane-1-carboxylate has a molecular weight of 337.46 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1-(but-2-ynoxycarbonylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 91727342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).