1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(E,1S)-1-trimethylsilylbut-2-enyl]urea

C17H26N2O2Si — CID 154716131

IUPAC1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(E,1S)-1-trimethylsilylbut-2-enyl]urea
SMILESC/C=C/[C@@H](NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)[Si](C)(C)C
InChIInChI=1S/C17H26N2O2Si/c1-5-8-15(22(2,3)4)18-17(21)19-16-13-10-7-6-9-12(13)11-14(16)20/h5-10,14-16,20H,11H2,1-4H3,(H2,18,19,21)/b8-5+/t14-,15-,16+/m0/s1
InChIKeyNAITYMLXDQXVIA-ZPCLDPMFSA-N
MW318.49 g/mol
LogP2.77
Rot. Bonds4

About 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(E,1S)-1-trimethylsilylbut-2-enyl]urea

1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(E,1S)-1-trimethylsilylbut-2-enyl]urea (PubChem CID 154716131) has the molecular formula C17H26N2O2Si and a molecular weight of 318.49 g/mol. Its IUPAC name is 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(E,1S)-1-trimethylsilylbut-2-enyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(E,1S)-1-trimethylsilylbut-2-enyl]urea
PubChem CID154716131
Molecular FormulaC17H26N2O2Si
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(E,1S)-1-trimethylsilylbut-2-enyl]urea
SMILESC/C=C/[C@@H](NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)[Si](C)(C)C
InChIInChI=1S/C17H26N2O2Si/c1-5-8-15(22(2,3)4)18-17(21)19-16-13-10-7-6-9-12(13)11-14(16)20/h5-10,14-16,20H,11H2,1-4H3,(H2,18,19,21)/b8-5+/t14-,15-,16+/m0/s1
InChIKeyNAITYMLXDQXVIA-ZPCLDPMFSA-N
XLogP2.77
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(E,1S)-1-trimethylsilylbut-2-enyl]urea?
The IUPAC name of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(E,1S)-1-trimethylsilylbut-2-enyl]urea (CID 154716131) is 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(E,1S)-1-trimethylsilylbut-2-enyl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(E,1S)-1-trimethylsilylbut-2-enyl]urea?
The canonical SMILES for 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(E,1S)-1-trimethylsilylbut-2-enyl]urea is C/C=C/[C@@H](NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)[Si](C)(C)C.
What is the InChIKey of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(E,1S)-1-trimethylsilylbut-2-enyl]urea?
The InChIKey is NAITYMLXDQXVIA-ZPCLDPMFSA-N. The full InChI is InChI=1S/C17H26N2O2Si/c1-5-8-15(22(2,3)4)18-17(21)19-16-13-10-7-6-9-12(13)11-14(16)20/h5-10,14-16,20H,11H2,1-4H3,(H2,18,19,21)/b8-5+/t14-,15-,16+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(E,1S)-1-trimethylsilylbut-2-enyl]urea?
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(E,1S)-1-trimethylsilylbut-2-enyl]urea has a molecular weight of 318.49 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(E,1S)-1-trimethylsilylbut-2-enyl]urea is sourced from PubChem (CID 154716131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).