ethyl (2R,3R)-1-[bis(4-methoxy-3,5-dimethylphenyl)methyl]-3-(4-methoxyphenyl)aziridine-2-carboxylate

C31H37NO5 — CID 46915844

IUPACethyl (2R,3R)-1-[bis(4-methoxy-3,5-dimethylphenyl)methyl]-3-(4-methoxyphenyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)N1C(c1cc(C)c(OC)c(C)c1)c1cc(C)c(OC)c(C)c1
InChIInChI=1S/C31H37NO5/c1-9-37-31(33)28-27(22-10-12-25(34-6)13-11-22)32(28)26(23-14-18(2)29(35-7)19(3)15-23)24-16-20(4)30(36-8)21(5)17-24/h10-17,26-28H,9H2,1-8H3/t27-,28-,32?/m1/s1
InChIKeyRMFSZRZHOMCMAE-OZIXFKSASA-N
MW503.64 g/mol
LogP6.02
Rot. Bonds9

About ethyl (2R,3R)-1-[bis(4-methoxy-3,5-dimethylphenyl)methyl]-3-(4-methoxyphenyl)aziridine-2-carboxylate

ethyl (2R,3R)-1-[bis(4-methoxy-3,5-dimethylphenyl)methyl]-3-(4-methoxyphenyl)aziridine-2-carboxylate (PubChem CID 46915844) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is ethyl (2R,3R)-1-[bis(4-methoxy-3,5-dimethylphenyl)methyl]-3-(4-methoxyphenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-1-[bis(4-methoxy-3,5-dimethylphenyl)methyl]-3-(4-methoxyphenyl)aziridine-2-carboxylate
PubChem CID46915844
Molecular FormulaC31H37NO5
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC Nameethyl (2R,3R)-1-[bis(4-methoxy-3,5-dimethylphenyl)methyl]-3-(4-methoxyphenyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)N1C(c1cc(C)c(OC)c(C)c1)c1cc(C)c(OC)c(C)c1
InChIInChI=1S/C31H37NO5/c1-9-37-31(33)28-27(22-10-12-25(34-6)13-11-22)32(28)26(23-14-18(2)29(35-7)19(3)15-23)24-16-20(4)30(36-8)21(5)17-24/h10-17,26-28H,9H2,1-8H3/t27-,28-,32?/m1/s1
InChIKeyRMFSZRZHOMCMAE-OZIXFKSASA-N
XLogP6.02
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3R)-1-benzhydryl-3-(4-fluorophenyl)aziridine-2-carboxylate
CID 101477953
ethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate
CID 11373951
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
ethyl (2R,3R)-1-(4-methoxyphenyl)-3-phenylaziridine-2-carboxylate
CID 11033818
ethyl (2S,3S)-1-[bis(3,5-ditert-butyl-4-methoxyphenyl)methyl]-3-propylaziridine-2-carboxylate
CID 46915699
ethyl (2R,3R)-3-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxylate
CID 59066500
ethyl (E)-3-[bis(4-methoxy-3,5-dimethylphenyl)methylamino]-3-(4-methoxyphenyl)prop-2-enoate
CID 46914089
tetrabutyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate
CID 124824615
ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate
CID 11162120
ethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate
CID 101426746
ethyl (2S,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11748384

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-1-[bis(4-methoxy-3,5-dimethylphenyl)methyl]-3-(4-methoxyphenyl)aziridine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-1-[bis(4-methoxy-3,5-dimethylphenyl)methyl]-3-(4-methoxyphenyl)aziridine-2-carboxylate (CID 46915844) is ethyl (2R,3R)-1-[bis(4-methoxy-3,5-dimethylphenyl)methyl]-3-(4-methoxyphenyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-1-[bis(4-methoxy-3,5-dimethylphenyl)methyl]-3-(4-methoxyphenyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-1-[bis(4-methoxy-3,5-dimethylphenyl)methyl]-3-(4-methoxyphenyl)aziridine-2-carboxylate is CCOC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)N1C(c1cc(C)c(OC)c(C)c1)c1cc(C)c(OC)c(C)c1.
What is the InChIKey of ethyl (2R,3R)-1-[bis(4-methoxy-3,5-dimethylphenyl)methyl]-3-(4-methoxyphenyl)aziridine-2-carboxylate?
The InChIKey is RMFSZRZHOMCMAE-OZIXFKSASA-N. The full InChI is InChI=1S/C31H37NO5/c1-9-37-31(33)28-27(22-10-12-25(34-6)13-11-22)32(28)26(23-14-18(2)29(35-7)19(3)15-23)24-16-20(4)30(36-8)21(5)17-24/h10-17,26-28H,9H2,1-8H3/t27-,28-,32?/m1/s1.
What are the key properties of ethyl (2R,3R)-1-[bis(4-methoxy-3,5-dimethylphenyl)methyl]-3-(4-methoxyphenyl)aziridine-2-carboxylate?
ethyl (2R,3R)-1-[bis(4-methoxy-3,5-dimethylphenyl)methyl]-3-(4-methoxyphenyl)aziridine-2-carboxylate has a molecular weight of 503.64 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-1-[bis(4-methoxy-3,5-dimethylphenyl)methyl]-3-(4-methoxyphenyl)aziridine-2-carboxylate is sourced from PubChem (CID 46915844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).