methyl N-[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl]carbamate

C14H16N2O2 — CID 87815510

IUPACmethyl N-[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
SMILESC#CCNC1CCc2ccc(NC(=O)OC)cc21
InChIInChI=1S/C14H16N2O2/c1-3-8-15-13-7-5-10-4-6-11(9-12(10)13)16-14(17)18-2/h1,4,6,9,13,15H,5,7-8H2,2H3,(H,16,17)
InChIKeyGGUCDXMQUCQBMR-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.08
Rot. Bonds3

About methyl N-[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl]carbamate

methyl N-[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl]carbamate (PubChem CID 87815510) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl N-[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
PubChem CID87815510
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Namemethyl N-[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
SMILESC#CCNC1CCc2ccc(NC(=O)OC)cc21
InChIInChI=1S/C14H16N2O2/c1-3-8-15-13-7-5-10-4-6-11(9-12(10)13)16-14(17)18-2/h1,4,6,9,13,15H,5,7-8H2,2H3,(H,16,17)
InChIKeyGGUCDXMQUCQBMR-UHFFFAOYSA-N
XLogP2.08
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl]carbamate?
The IUPAC name of methyl N-[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl]carbamate (CID 87815510) is methyl N-[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl]carbamate.
What is the SMILES notation for methyl N-[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl]carbamate?
The canonical SMILES for methyl N-[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl]carbamate is C#CCNC1CCc2ccc(NC(=O)OC)cc21.
What is the InChIKey of methyl N-[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl]carbamate?
The InChIKey is GGUCDXMQUCQBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-8-15-13-7-5-10-4-6-11(9-12(10)13)16-14(17)18-2/h1,4,6,9,13,15H,5,7-8H2,2H3,(H,16,17).
What are the key properties of methyl N-[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl]carbamate?
methyl N-[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl]carbamate has a molecular weight of 244.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl]carbamate is sourced from PubChem (CID 87815510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).