ethyl (2S,3S)-1-[bis(3,5-ditert-butyl-4-methoxyphenyl)methyl]-3-propylaziridine-2-carboxylate

C39H61NO4 — CID 46915699

IUPACethyl (2S,3S)-1-[bis(3,5-ditert-butyl-4-methoxyphenyl)methyl]-3-propylaziridine-2-carboxylate
SMILESCCC[C@H]1[C@@H](C(=O)OCC)N1C(c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C39H61NO4/c1-17-19-30-32(35(41)44-18-2)40(30)31(24-20-26(36(3,4)5)33(42-15)27(21-24)37(6,7)8)25-22-28(38(9,10)11)34(43-16)29(23-25)39(12,13)14/h20-23,30-32H,17-19H2,1-16H3/t30-,32-,40?/m0/s1
InChIKeyASSBOMOOUJHISQ-YEOMRDIASA-N
MW607.92 g/mol
LogP9.40
Rot. Bonds9

About ethyl (2S,3S)-1-[bis(3,5-ditert-butyl-4-methoxyphenyl)methyl]-3-propylaziridine-2-carboxylate

ethyl (2S,3S)-1-[bis(3,5-ditert-butyl-4-methoxyphenyl)methyl]-3-propylaziridine-2-carboxylate (PubChem CID 46915699) has the molecular formula C39H61NO4 and a molecular weight of 607.92 g/mol. Its IUPAC name is ethyl (2S,3S)-1-[bis(3,5-ditert-butyl-4-methoxyphenyl)methyl]-3-propylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-1-[bis(3,5-ditert-butyl-4-methoxyphenyl)methyl]-3-propylaziridine-2-carboxylate
PubChem CID46915699
Molecular FormulaC39H61NO4
Molecular Weight607.92 g/mol
Exact Mass607.46
IUPAC Nameethyl (2S,3S)-1-[bis(3,5-ditert-butyl-4-methoxyphenyl)methyl]-3-propylaziridine-2-carboxylate
SMILESCCC[C@H]1[C@@H](C(=O)OCC)N1C(c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C39H61NO4/c1-17-19-30-32(35(41)44-18-2)40(30)31(24-20-26(36(3,4)5)33(42-15)27(21-24)37(6,7)8)25-22-28(38(9,10)11)34(43-16)29(23-25)39(12,13)14/h20-23,30-32H,17-19H2,1-16H3/t30-,32-,40?/m0/s1
InChIKeyASSBOMOOUJHISQ-YEOMRDIASA-N
XLogP9.40
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.92
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl (2S,3S)-1-[bis(3,5-ditert-butyl-4-methoxyphenyl)methyl]-3-propylaziridine-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-1-[bis(3,5-ditert-butyl-4-methoxyphenyl)methyl]-3-propylaziridine-2-carboxylate (CID 46915699) is ethyl (2S,3S)-1-[bis(3,5-ditert-butyl-4-methoxyphenyl)methyl]-3-propylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-1-[bis(3,5-ditert-butyl-4-methoxyphenyl)methyl]-3-propylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-1-[bis(3,5-ditert-butyl-4-methoxyphenyl)methyl]-3-propylaziridine-2-carboxylate is CCC[C@H]1[C@@H](C(=O)OCC)N1C(c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of ethyl (2S,3S)-1-[bis(3,5-ditert-butyl-4-methoxyphenyl)methyl]-3-propylaziridine-2-carboxylate?
The InChIKey is ASSBOMOOUJHISQ-YEOMRDIASA-N. The full InChI is InChI=1S/C39H61NO4/c1-17-19-30-32(35(41)44-18-2)40(30)31(24-20-26(36(3,4)5)33(42-15)27(21-24)37(6,7)8)25-22-28(38(9,10)11)34(43-16)29(23-25)39(12,13)14/h20-23,30-32H,17-19H2,1-16H3/t30-,32-,40?/m0/s1.
What are the key properties of ethyl (2S,3S)-1-[bis(3,5-ditert-butyl-4-methoxyphenyl)methyl]-3-propylaziridine-2-carboxylate?
ethyl (2S,3S)-1-[bis(3,5-ditert-butyl-4-methoxyphenyl)methyl]-3-propylaziridine-2-carboxylate has a molecular weight of 607.92 g/mol, XLogP of 9.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-1-[bis(3,5-ditert-butyl-4-methoxyphenyl)methyl]-3-propylaziridine-2-carboxylate is sourced from PubChem (CID 46915699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).