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

C24H41NO4 — CID 91724289

IUPACtetradecyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate
SMILESC#CCOC(=O)NC1(C(=O)OCCCCCCCCCCCCCC)CCCC1
InChIInChI=1S/C24H41NO4/c1-3-5-6-7-8-9-10-11-12-13-14-17-21-28-22(26)24(18-15-16-19-24)25-23(27)29-20-4-2/h2H,3,5-21H2,1H3,(H,25,27)
InChIKeyDQKWVUZFPDPWBV-UHFFFAOYSA-N
MW407.60 g/mol
LogP5.90
Rot. Bonds16

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

tetradecyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate (PubChem CID 91724289) has the molecular formula C24H41NO4 and a molecular weight of 407.60 g/mol. Its IUPAC name is tetradecyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametetradecyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate
PubChem CID91724289
Molecular FormulaC24H41NO4
Molecular Weight407.60 g/mol
Exact Mass407.30
IUPAC Nametetradecyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate
SMILESC#CCOC(=O)NC1(C(=O)OCCCCCCCCCCCCCC)CCCC1
InChIInChI=1S/C24H41NO4/c1-3-5-6-7-8-9-10-11-12-13-14-17-21-28-22(26)24(18-15-16-19-24)25-23(27)29-20-4-2/h2H,3,5-21H2,1H3,(H,25,27)
InChIKeyDQKWVUZFPDPWBV-UHFFFAOYSA-N
XLogP5.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.90
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

hexyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate
CID 91724285
heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734431
nonyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734591
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 tetradecyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate?
The IUPAC name of tetradecyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate (CID 91724289) is tetradecyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for tetradecyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate?
The canonical SMILES for tetradecyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate is C#CCOC(=O)NC1(C(=O)OCCCCCCCCCCCCCC)CCCC1.
What is the InChIKey of tetradecyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate?
The InChIKey is DQKWVUZFPDPWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO4/c1-3-5-6-7-8-9-10-11-12-13-14-17-21-28-22(26)24(18-15-16-19-24)25-23(27)29-20-4-2/h2H,3,5-21H2,1H3,(H,25,27).
What are the key properties of tetradecyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate?
tetradecyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate has a molecular weight of 407.60 g/mol, XLogP of 5.90, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 91724289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).