ethyl (2R,3R)-1-benzhydryl-3-(4-methoxyphenyl)aziridine-2-carboxylate

C25H25NO3 — CID 101477955

IUPACethyl (2R,3R)-1-benzhydryl-3-(4-methoxyphenyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO3/c1-3-29-25(27)24-23(20-14-16-21(28-2)17-15-20)26(24)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-17,22-24H,3H2,1-2H3/t23-,24-,26?/m1/s1
InChIKeyMXTDWEPPYAMQLG-LBHOTPKDSA-N
MW387.48 g/mol
LogP4.77
Rot. Bonds7

About ethyl (2R,3R)-1-benzhydryl-3-(4-methoxyphenyl)aziridine-2-carboxylate

ethyl (2R,3R)-1-benzhydryl-3-(4-methoxyphenyl)aziridine-2-carboxylate (PubChem CID 101477955) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl (2R,3R)-1-benzhydryl-3-(4-methoxyphenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-1-benzhydryl-3-(4-methoxyphenyl)aziridine-2-carboxylate
PubChem CID101477955
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Nameethyl (2R,3R)-1-benzhydryl-3-(4-methoxyphenyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO3/c1-3-29-25(27)24-23(20-14-16-21(28-2)17-15-20)26(24)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-17,22-24H,3H2,1-2H3/t23-,24-,26?/m1/s1
InChIKeyMXTDWEPPYAMQLG-LBHOTPKDSA-N
XLogP4.77
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(+/-)-threo-N-(4-Methoxybenzyl)methylphenidate
CID 52942312
Ethyl 1-(4-methoxybenzyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 10407491
(2S)-1-[[4-[(3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 162652409
(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 162673906
2-[[(2S)-4-methoxy-4-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-methylamino]acetic acid
CID 117939815
Ethyl 2-{benzyl[(cyclohexylcarbamoyl)(4-methoxyphenyl)methyl]amino}acetate
CID 15987591
(S)-6-Amino-2-[bis-(4-benzyloxy-benzyl)-amino]-hexanoic acid methyl ester
CID 44302942
US9872852, Example 75
CID 117941920
(S)-2-(4-Methoxy-benzylamino)-3-phenyl-propionic acid tert-butyl ester
CID 10545196
(3R,4S)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)azetidin-2-one
CID 10597956
Ethyl 2-[methyl-[2-(4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 10693998
(3R,4S)-1-benzyl-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
CID 10715128

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-1-benzhydryl-3-(4-methoxyphenyl)aziridine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-1-benzhydryl-3-(4-methoxyphenyl)aziridine-2-carboxylate (CID 101477955) is ethyl (2R,3R)-1-benzhydryl-3-(4-methoxyphenyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-1-benzhydryl-3-(4-methoxyphenyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-1-benzhydryl-3-(4-methoxyphenyl)aziridine-2-carboxylate is CCOC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-1-benzhydryl-3-(4-methoxyphenyl)aziridine-2-carboxylate?
The InChIKey is MXTDWEPPYAMQLG-LBHOTPKDSA-N. The full InChI is InChI=1S/C25H25NO3/c1-3-29-25(27)24-23(20-14-16-21(28-2)17-15-20)26(24)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-17,22-24H,3H2,1-2H3/t23-,24-,26?/m1/s1.
What are the key properties of ethyl (2R,3R)-1-benzhydryl-3-(4-methoxyphenyl)aziridine-2-carboxylate?
ethyl (2R,3R)-1-benzhydryl-3-(4-methoxyphenyl)aziridine-2-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-1-benzhydryl-3-(4-methoxyphenyl)aziridine-2-carboxylate is sourced from PubChem (CID 101477955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).