[(2S)-1-(cyclopenta-2,4-dien-1-ylmethyl)aziridin-2-yl]-diphenylmethanol

C21H21NO — CID 102287249

IUPAC[(2S)-1-(cyclopenta-2,4-dien-1-ylmethyl)aziridin-2-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)[C@@H]1CN1CC1C=CC=C1
InChIInChI=1S/C21H21NO/c23-21(18-11-3-1-4-12-18,19-13-5-2-6-14-19)20-16-22(20)15-17-9-7-8-10-17/h1-14,17,20,23H,15-16H2/t20-,22?/m0/s1
InChIKeyWIKGTGAHDPEZGH-AIBWNMTMSA-N
MW303.41 g/mol
LogP3.35
Rot. Bonds5

About [(2S)-1-(cyclopenta-2,4-dien-1-ylmethyl)aziridin-2-yl]-diphenylmethanol

[(2S)-1-(cyclopenta-2,4-dien-1-ylmethyl)aziridin-2-yl]-diphenylmethanol (PubChem CID 102287249) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is [(2S)-1-(cyclopenta-2,4-dien-1-ylmethyl)aziridin-2-yl]-diphenylmethanol.

Molecular Properties

Compound Name[(2S)-1-(cyclopenta-2,4-dien-1-ylmethyl)aziridin-2-yl]-diphenylmethanol
PubChem CID102287249
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name[(2S)-1-(cyclopenta-2,4-dien-1-ylmethyl)aziridin-2-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)[C@@H]1CN1CC1C=CC=C1
InChIInChI=1S/C21H21NO/c23-21(18-11-3-1-4-12-18,19-13-5-2-6-14-19)20-16-22(20)15-17-9-7-8-10-17/h1-14,17,20,23H,15-16H2/t20-,22?/m0/s1
InChIKeyWIKGTGAHDPEZGH-AIBWNMTMSA-N
XLogP3.35
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopenta-2,4-dien-1-ylmethyl)aziridin-2-yl]-diphenylmethanol?
The IUPAC name of [(2S)-1-(cyclopenta-2,4-dien-1-ylmethyl)aziridin-2-yl]-diphenylmethanol (CID 102287249) is [(2S)-1-(cyclopenta-2,4-dien-1-ylmethyl)aziridin-2-yl]-diphenylmethanol.
What is the SMILES notation for [(2S)-1-(cyclopenta-2,4-dien-1-ylmethyl)aziridin-2-yl]-diphenylmethanol?
The canonical SMILES for [(2S)-1-(cyclopenta-2,4-dien-1-ylmethyl)aziridin-2-yl]-diphenylmethanol is OC(c1ccccc1)(c1ccccc1)[C@@H]1CN1CC1C=CC=C1.
What is the InChIKey of [(2S)-1-(cyclopenta-2,4-dien-1-ylmethyl)aziridin-2-yl]-diphenylmethanol?
The InChIKey is WIKGTGAHDPEZGH-AIBWNMTMSA-N. The full InChI is InChI=1S/C21H21NO/c23-21(18-11-3-1-4-12-18,19-13-5-2-6-14-19)20-16-22(20)15-17-9-7-8-10-17/h1-14,17,20,23H,15-16H2/t20-,22?/m0/s1.
What are the key properties of [(2S)-1-(cyclopenta-2,4-dien-1-ylmethyl)aziridin-2-yl]-diphenylmethanol?
[(2S)-1-(cyclopenta-2,4-dien-1-ylmethyl)aziridin-2-yl]-diphenylmethanol has a molecular weight of 303.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopenta-2,4-dien-1-ylmethyl)aziridin-2-yl]-diphenylmethanol is sourced from PubChem (CID 102287249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).