[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate

C22H29NO4 — CID 146510375

IUPAC[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate
SMILESC#CCN(C(=O)OCOC(=O)C(C)(C)CC(C)C)[C@@H]1CCc2ccccc21
InChIInChI=1S/C22H29NO4/c1-6-13-23(19-12-11-17-9-7-8-10-18(17)19)21(25)27-15-26-20(24)22(4,5)14-16(2)3/h1,7-10,16,19H,11-15H2,2-5H3/t19-/m1/s1
InChIKeyXMXCAWMMKMFEMK-LJQANCHMSA-N
MW371.48 g/mol
LogP4.32
Rot. Bonds7

About [[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate

[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate (PubChem CID 146510375) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is [[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate.

Molecular Properties

Compound Name[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate
PubChem CID146510375
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate
SMILESC#CCN(C(=O)OCOC(=O)C(C)(C)CC(C)C)[C@@H]1CCc2ccccc21
InChIInChI=1S/C22H29NO4/c1-6-13-23(19-12-11-17-9-7-8-10-18(17)19)21(25)27-15-26-20(24)22(4,5)14-16(2)3/h1,7-10,16,19H,11-15H2,2-5H3/t19-/m1/s1
InChIKeyXMXCAWMMKMFEMK-LJQANCHMSA-N
XLogP4.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.32
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

[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate
CID 154975284
propan-2-yl N-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-prop-2-ynylcarbamate
CID 46189995
1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate
CID 71622933
tert-butyl N-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate
CID 99579006
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
N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide
CID 163877068
N-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide
CID 155124468
N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide
CID 42962233
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,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate
CID 175678918

Frequently Asked Questions

What is the IUPAC name of [[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate?
The IUPAC name of [[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate (CID 146510375) is [[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate.
What is the SMILES notation for [[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate?
The canonical SMILES for [[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate is C#CCN(C(=O)OCOC(=O)C(C)(C)CC(C)C)[C@@H]1CCc2ccccc21.
What is the InChIKey of [[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate?
The InChIKey is XMXCAWMMKMFEMK-LJQANCHMSA-N. The full InChI is InChI=1S/C22H29NO4/c1-6-13-23(19-12-11-17-9-7-8-10-18(17)19)21(25)27-15-26-20(24)22(4,5)14-16(2)3/h1,7-10,16,19H,11-15H2,2-5H3/t19-/m1/s1.
What are the key properties of [[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate?
[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate has a molecular weight of 371.48 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate is sourced from PubChem (CID 146510375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).