[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate

C19H23NO4 — CID 154975284

IUPAC[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate
SMILESC#CCN(C(=O)OCOC(=O)CCCC)C1CCc2ccccc21
InChIInChI=1S/C19H23NO4/c1-3-5-10-18(21)23-14-24-19(22)20(13-4-2)17-12-11-15-8-6-7-9-16(15)17/h2,6-9,17H,3,5,10-14H2,1H3
InChIKeyDOTBJEZPZVGHCS-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.44
Rot. Bonds7

About [2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate

[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate (PubChem CID 154975284) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is [2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate.

Molecular Properties

Compound Name[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate
PubChem CID154975284
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate
SMILESC#CCN(C(=O)OCOC(=O)CCCC)C1CCc2ccccc21
InChIInChI=1S/C19H23NO4/c1-3-5-10-18(21)23-14-24-19(22)20(13-4-2)17-12-11-15-8-6-7-9-16(15)17/h2,6-9,17H,3,5,10-14H2,1H3
InChIKeyDOTBJEZPZVGHCS-UHFFFAOYSA-N
XLogP3.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate
CID 71622933
[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate
CID 146510375
propan-2-yl N-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-prop-2-ynylcarbamate
CID 46189995
N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide
CID 42962233
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
[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid
CID 125404549
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
N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide
CID 163877068
N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate
CID 175678918
N-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide
CID 155124468
methyl 5-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pentanoate
CID 100664309

Frequently Asked Questions

What is the IUPAC name of [2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate?
The IUPAC name of [2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate (CID 154975284) is [2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate.
What is the SMILES notation for [2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate?
The canonical SMILES for [2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate is C#CCN(C(=O)OCOC(=O)CCCC)C1CCc2ccccc21.
What is the InChIKey of [2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate?
The InChIKey is DOTBJEZPZVGHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-3-5-10-18(21)23-14-24-19(22)20(13-4-2)17-12-11-15-8-6-7-9-16(15)17/h2,6-9,17H,3,5,10-14H2,1H3.
What are the key properties of [2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate?
[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate has a molecular weight of 329.40 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate is sourced from PubChem (CID 154975284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).