ethyl (2S,3R)-1-benzhydryl-2-[hydroxy(phenyl)methyl]-3-phenylaziridine-2-carboxylate

C31H29NO3 — CID 11719618

IUPACethyl (2S,3R)-1-benzhydryl-2-[hydroxy(phenyl)methyl]-3-phenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@]1(C(O)c2ccccc2)[C@@H](c2ccccc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29NO3/c1-2-35-30(34)31(29(33)26-21-13-6-14-22-26)28(25-19-11-5-12-20-25)32(31)27(23-15-7-3-8-16-23)24-17-9-4-10-18-24/h3-22,27-29,33H,2H2,1H3/t28-,29?,31+,32?/m1/s1
InChIKeyRARRIPFWXMCXLH-LIYJXANGSA-N
MW463.58 g/mol
LogP5.87
Rot. Bonds8

About ethyl (2S,3R)-1-benzhydryl-2-[hydroxy(phenyl)methyl]-3-phenylaziridine-2-carboxylate

ethyl (2S,3R)-1-benzhydryl-2-[hydroxy(phenyl)methyl]-3-phenylaziridine-2-carboxylate (PubChem CID 11719618) has the molecular formula C31H29NO3 and a molecular weight of 463.58 g/mol. Its IUPAC name is ethyl (2S,3R)-1-benzhydryl-2-[hydroxy(phenyl)methyl]-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-1-benzhydryl-2-[hydroxy(phenyl)methyl]-3-phenylaziridine-2-carboxylate
PubChem CID11719618
Molecular FormulaC31H29NO3
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Nameethyl (2S,3R)-1-benzhydryl-2-[hydroxy(phenyl)methyl]-3-phenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@]1(C(O)c2ccccc2)[C@@H](c2ccccc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29NO3/c1-2-35-30(34)31(29(33)26-21-13-6-14-22-26)28(25-19-11-5-12-20-25)32(31)27(23-15-7-3-8-16-23)24-17-9-4-10-18-24/h3-22,27-29,33H,2H2,1H3/t28-,29?,31+,32?/m1/s1
InChIKeyRARRIPFWXMCXLH-LIYJXANGSA-N
XLogP5.87
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 135014181
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CID 102320155
ethyl 1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate
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CID 14868336
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate
CID 10757908

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-1-benzhydryl-2-[hydroxy(phenyl)methyl]-3-phenylaziridine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-1-benzhydryl-2-[hydroxy(phenyl)methyl]-3-phenylaziridine-2-carboxylate (CID 11719618) is ethyl (2S,3R)-1-benzhydryl-2-[hydroxy(phenyl)methyl]-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-1-benzhydryl-2-[hydroxy(phenyl)methyl]-3-phenylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-1-benzhydryl-2-[hydroxy(phenyl)methyl]-3-phenylaziridine-2-carboxylate is CCOC(=O)[C@@]1(C(O)c2ccccc2)[C@@H](c2ccccc2)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2S,3R)-1-benzhydryl-2-[hydroxy(phenyl)methyl]-3-phenylaziridine-2-carboxylate?
The InChIKey is RARRIPFWXMCXLH-LIYJXANGSA-N. The full InChI is InChI=1S/C31H29NO3/c1-2-35-30(34)31(29(33)26-21-13-6-14-22-26)28(25-19-11-5-12-20-25)32(31)27(23-15-7-3-8-16-23)24-17-9-4-10-18-24/h3-22,27-29,33H,2H2,1H3/t28-,29?,31+,32?/m1/s1.
What are the key properties of ethyl (2S,3R)-1-benzhydryl-2-[hydroxy(phenyl)methyl]-3-phenylaziridine-2-carboxylate?
ethyl (2S,3R)-1-benzhydryl-2-[hydroxy(phenyl)methyl]-3-phenylaziridine-2-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-1-benzhydryl-2-[hydroxy(phenyl)methyl]-3-phenylaziridine-2-carboxylate is sourced from PubChem (CID 11719618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).