tert-butyl (2S,3R)-2-[(1S)-2-(tert-butylamino)-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-3-ethylaziridine-1-carboxylate

C23H34N2O6 — CID 154708935

IUPACtert-butyl (2S,3R)-2-[(1S)-2-(tert-butylamino)-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-3-ethylaziridine-1-carboxylate
SMILESCC[C@@H]1[C@@H]([C@H](OC(=O)c2cccc(OC)c2)C(=O)NC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H34N2O6/c1-9-16-17(25(16)21(28)31-23(5,6)7)18(19(26)24-22(2,3)4)30-20(27)14-11-10-12-15(13-14)29-8/h10-13,16-18H,9H2,1-8H3,(H,24,26)/t16-,17+,18+,25?/m1/s1
InChIKeySHVQSQZPAQQQRF-DFOYWCFBSA-N
MW434.53 g/mol
LogP3.53
Rot. Bonds6

About tert-butyl (2S,3R)-2-[(1S)-2-(tert-butylamino)-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-3-ethylaziridine-1-carboxylate

tert-butyl (2S,3R)-2-[(1S)-2-(tert-butylamino)-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-3-ethylaziridine-1-carboxylate (PubChem CID 154708935) has the molecular formula C23H34N2O6 and a molecular weight of 434.53 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[(1S)-2-(tert-butylamino)-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-3-ethylaziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[(1S)-2-(tert-butylamino)-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-3-ethylaziridine-1-carboxylate
PubChem CID154708935
Molecular FormulaC23H34N2O6
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Nametert-butyl (2S,3R)-2-[(1S)-2-(tert-butylamino)-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-3-ethylaziridine-1-carboxylate
SMILESCC[C@@H]1[C@@H]([C@H](OC(=O)c2cccc(OC)c2)C(=O)NC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H34N2O6/c1-9-16-17(25(16)21(28)31-23(5,6)7)18(19(26)24-22(2,3)4)30-20(27)14-11-10-12-15(13-14)29-8/h10-13,16-18H,9H2,1-8H3,(H,24,26)/t16-,17+,18+,25?/m1/s1
InChIKeySHVQSQZPAQQQRF-DFOYWCFBSA-N
XLogP3.53
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 tert-butyl (2S,3R)-2-[(1S)-2-(tert-butylamino)-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-3-ethylaziridine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-[(1S)-2-(tert-butylamino)-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-3-ethylaziridine-1-carboxylate (CID 154708935) is tert-butyl (2S,3R)-2-[(1S)-2-(tert-butylamino)-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-3-ethylaziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-[(1S)-2-(tert-butylamino)-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-3-ethylaziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-[(1S)-2-(tert-butylamino)-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-3-ethylaziridine-1-carboxylate is CC[C@@H]1[C@@H]([C@H](OC(=O)c2cccc(OC)c2)C(=O)NC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-[(1S)-2-(tert-butylamino)-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-3-ethylaziridine-1-carboxylate?
The InChIKey is SHVQSQZPAQQQRF-DFOYWCFBSA-N. The full InChI is InChI=1S/C23H34N2O6/c1-9-16-17(25(16)21(28)31-23(5,6)7)18(19(26)24-22(2,3)4)30-20(27)14-11-10-12-15(13-14)29-8/h10-13,16-18H,9H2,1-8H3,(H,24,26)/t16-,17+,18+,25?/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-[(1S)-2-(tert-butylamino)-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-3-ethylaziridine-1-carboxylate?
tert-butyl (2S,3R)-2-[(1S)-2-(tert-butylamino)-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-3-ethylaziridine-1-carboxylate has a molecular weight of 434.53 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-[(1S)-2-(tert-butylamino)-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-3-ethylaziridine-1-carboxylate is sourced from PubChem (CID 154708935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).