ethyl N-[(2R)-2-diethoxyphosphoryl-3-oxo-1H-inden-2-yl]-N-(ethoxycarbonylamino)carbamate

C19H27N2O8P — CID 134926429

IUPACethyl N-[(2R)-2-diethoxyphosphoryl-3-oxo-1H-inden-2-yl]-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)[C@@]1(P(=O)(OCC)OCC)Cc2ccccc2C1=O
InChIInChI=1S/C19H27N2O8P/c1-5-26-17(23)20-21(18(24)27-6-2)19(30(25,28-7-3)29-8-4)13-14-11-9-10-12-15(14)16(19)22/h9-12H,5-8,13H2,1-4H3,(H,20,23)/t19-/m1/s1
InChIKeyJOKSDRLERVOOHK-LJQANCHMSA-N
MW442.41 g/mol
LogP3.51
Rot. Bonds8

About ethyl N-[(2R)-2-diethoxyphosphoryl-3-oxo-1H-inden-2-yl]-N-(ethoxycarbonylamino)carbamate

ethyl N-[(2R)-2-diethoxyphosphoryl-3-oxo-1H-inden-2-yl]-N-(ethoxycarbonylamino)carbamate (PubChem CID 134926429) has the molecular formula C19H27N2O8P and a molecular weight of 442.41 g/mol. Its IUPAC name is ethyl N-[(2R)-2-diethoxyphosphoryl-3-oxo-1H-inden-2-yl]-N-(ethoxycarbonylamino)carbamate.

Molecular Properties

Compound Nameethyl N-[(2R)-2-diethoxyphosphoryl-3-oxo-1H-inden-2-yl]-N-(ethoxycarbonylamino)carbamate
PubChem CID134926429
Molecular FormulaC19H27N2O8P
Molecular Weight442.41 g/mol
Exact Mass442.15
IUPAC Nameethyl N-[(2R)-2-diethoxyphosphoryl-3-oxo-1H-inden-2-yl]-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)[C@@]1(P(=O)(OCC)OCC)Cc2ccccc2C1=O
InChIInChI=1S/C19H27N2O8P/c1-5-26-17(23)20-21(18(24)27-6-2)19(30(25,28-7-3)29-8-4)13-14-11-9-10-12-15(14)16(19)22/h9-12H,5-8,13H2,1-4H3,(H,20,23)/t19-/m1/s1
InChIKeyJOKSDRLERVOOHK-LJQANCHMSA-N
XLogP3.51
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2R)-2-diethoxyphosphoryl-3-oxo-1H-inden-2-yl]-N-(ethoxycarbonylamino)carbamate?
The IUPAC name of ethyl N-[(2R)-2-diethoxyphosphoryl-3-oxo-1H-inden-2-yl]-N-(ethoxycarbonylamino)carbamate (CID 134926429) is ethyl N-[(2R)-2-diethoxyphosphoryl-3-oxo-1H-inden-2-yl]-N-(ethoxycarbonylamino)carbamate.
What is the SMILES notation for ethyl N-[(2R)-2-diethoxyphosphoryl-3-oxo-1H-inden-2-yl]-N-(ethoxycarbonylamino)carbamate?
The canonical SMILES for ethyl N-[(2R)-2-diethoxyphosphoryl-3-oxo-1H-inden-2-yl]-N-(ethoxycarbonylamino)carbamate is CCOC(=O)NN(C(=O)OCC)[C@@]1(P(=O)(OCC)OCC)Cc2ccccc2C1=O.
What is the InChIKey of ethyl N-[(2R)-2-diethoxyphosphoryl-3-oxo-1H-inden-2-yl]-N-(ethoxycarbonylamino)carbamate?
The InChIKey is JOKSDRLERVOOHK-LJQANCHMSA-N. The full InChI is InChI=1S/C19H27N2O8P/c1-5-26-17(23)20-21(18(24)27-6-2)19(30(25,28-7-3)29-8-4)13-14-11-9-10-12-15(14)16(19)22/h9-12H,5-8,13H2,1-4H3,(H,20,23)/t19-/m1/s1.
What are the key properties of ethyl N-[(2R)-2-diethoxyphosphoryl-3-oxo-1H-inden-2-yl]-N-(ethoxycarbonylamino)carbamate?
ethyl N-[(2R)-2-diethoxyphosphoryl-3-oxo-1H-inden-2-yl]-N-(ethoxycarbonylamino)carbamate has a molecular weight of 442.41 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2R)-2-diethoxyphosphoryl-3-oxo-1H-inden-2-yl]-N-(ethoxycarbonylamino)carbamate is sourced from PubChem (CID 134926429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).