(1,1,1-trichloro-2-methylpropan-2-yl) (2R,3R)-2,3-diphenylaziridine-1-carboxylate

C19H18Cl3NO2 — CID 10916338

IUPAC(1,1,1-trichloro-2-methylpropan-2-yl) (2R,3R)-2,3-diphenylaziridine-1-carboxylate
SMILESCC(C)(OC(=O)N1[C@H](c2ccccc2)[C@H]1c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H18Cl3NO2/c1-18(2,19(20,21)22)25-17(24)23-15(13-9-5-3-6-10-13)16(23)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3/t15-,16-/m1/s1
InChIKeyVHSHPJWPQXLZRE-HZPDHXFCSA-N
MW398.72 g/mol
LogP6.07
Rot. Bonds3

About (1,1,1-trichloro-2-methylpropan-2-yl) (2R,3R)-2,3-diphenylaziridine-1-carboxylate

(1,1,1-trichloro-2-methylpropan-2-yl) (2R,3R)-2,3-diphenylaziridine-1-carboxylate (PubChem CID 10916338) has the molecular formula C19H18Cl3NO2 and a molecular weight of 398.72 g/mol. Its IUPAC name is (1,1,1-trichloro-2-methylpropan-2-yl) (2R,3R)-2,3-diphenylaziridine-1-carboxylate.

Molecular Properties

Compound Name(1,1,1-trichloro-2-methylpropan-2-yl) (2R,3R)-2,3-diphenylaziridine-1-carboxylate
PubChem CID10916338
Molecular FormulaC19H18Cl3NO2
Molecular Weight398.72 g/mol
Exact Mass397.04
IUPAC Name(1,1,1-trichloro-2-methylpropan-2-yl) (2R,3R)-2,3-diphenylaziridine-1-carboxylate
SMILESCC(C)(OC(=O)N1[C@H](c2ccccc2)[C@H]1c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H18Cl3NO2/c1-18(2,19(20,21)22)25-17(24)23-15(13-9-5-3-6-10-13)16(23)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3/t15-,16-/m1/s1
InChIKeyVHSHPJWPQXLZRE-HZPDHXFCSA-N
XLogP6.07
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.72
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) (2R,3R)-2,3-diphenylaziridine-1-carboxylate?
The IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) (2R,3R)-2,3-diphenylaziridine-1-carboxylate (CID 10916338) is (1,1,1-trichloro-2-methylpropan-2-yl) (2R,3R)-2,3-diphenylaziridine-1-carboxylate.
What is the SMILES notation for (1,1,1-trichloro-2-methylpropan-2-yl) (2R,3R)-2,3-diphenylaziridine-1-carboxylate?
The canonical SMILES for (1,1,1-trichloro-2-methylpropan-2-yl) (2R,3R)-2,3-diphenylaziridine-1-carboxylate is CC(C)(OC(=O)N1[C@H](c2ccccc2)[C@H]1c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of (1,1,1-trichloro-2-methylpropan-2-yl) (2R,3R)-2,3-diphenylaziridine-1-carboxylate?
The InChIKey is VHSHPJWPQXLZRE-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H18Cl3NO2/c1-18(2,19(20,21)22)25-17(24)23-15(13-9-5-3-6-10-13)16(23)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3/t15-,16-/m1/s1.
What are the key properties of (1,1,1-trichloro-2-methylpropan-2-yl) (2R,3R)-2,3-diphenylaziridine-1-carboxylate?
(1,1,1-trichloro-2-methylpropan-2-yl) (2R,3R)-2,3-diphenylaziridine-1-carboxylate has a molecular weight of 398.72 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trichloro-2-methylpropan-2-yl) (2R,3R)-2,3-diphenylaziridine-1-carboxylate is sourced from PubChem (CID 10916338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).