1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate

C35H55NO4 — CID 71622933

IUPAC1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate
SMILESC#CCN(C(=O)OC(C)OC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H]1CCc2ccccc21
InChIInChI=1S/C35H55NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-34(37)39-30(3)40-35(38)36(29-5-2)33-28-27-31-24-22-23-25-32(31)33/h2,22-25,30,33H,4,6-21,26-29H2,1,3H3/t30?,33-/m1/s1
InChIKeyFVUKXLPVPOXLGC-FULUQAKVSA-N
MW553.83 g/mol
LogP9.68
Rot. Bonds22

About 1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate

1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate (PubChem CID 71622933) has the molecular formula C35H55NO4 and a molecular weight of 553.83 g/mol. Its IUPAC name is 1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate.

Molecular Properties

Compound Name1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate
PubChem CID71622933
Molecular FormulaC35H55NO4
Molecular Weight553.83 g/mol
Exact Mass553.41
IUPAC Name1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate
SMILESC#CCN(C(=O)OC(C)OC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H]1CCc2ccccc21
InChIInChI=1S/C35H55NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-34(37)39-30(3)40-35(38)36(29-5-2)33-28-27-31-24-22-23-25-32(31)33/h2,22-25,30,33H,4,6-21,26-29H2,1,3H3/t30?,33-/m1/s1
InChIKeyFVUKXLPVPOXLGC-FULUQAKVSA-N
XLogP9.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.83
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl N-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-prop-2-ynylcarbamate
CID 46189995
[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate
CID 154975284
[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate
CID 146510375
N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide
CID 42962233
1-[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl dodecanoate
CID 126698295
[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid
CID 125404549
N-(2,3-dihydro-1H-inden-1-yl)-N-prop-2-ynylmethanesulfonamide
CID 156963728
2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)sulfamic acid
CID 170458147
1-[bromo-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl decanoate
CID 169026646
methyl 5-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pentanoate
CID 100664309
but-1-yne;N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide;N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoro-N-prop-2-ynylacetamide
CID 160692005
1-acetyloxyethyl hexadecanoate
CID 165389523

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate?
The IUPAC name of 1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate (CID 71622933) is 1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate.
What is the SMILES notation for 1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate?
The canonical SMILES for 1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate is C#CCN(C(=O)OC(C)OC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H]1CCc2ccccc21.
What is the InChIKey of 1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate?
The InChIKey is FVUKXLPVPOXLGC-FULUQAKVSA-N. The full InChI is InChI=1S/C35H55NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-34(37)39-30(3)40-35(38)36(29-5-2)33-28-27-31-24-22-23-25-32(31)33/h2,22-25,30,33H,4,6-21,26-29H2,1,3H3/t30?,33-/m1/s1.
What are the key properties of 1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate?
1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate has a molecular weight of 553.83 g/mol, XLogP of 9.68, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate is sourced from PubChem (CID 71622933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).