tert-butyl (2S,3R)-2-[(1S)-1-benzoyloxy-2-(cyclohexylamino)-2-oxoethyl]-3-pentylaziridine-1-carboxylate

C27H40N2O5 — CID 154708934

IUPACtert-butyl (2S,3R)-2-[(1S)-1-benzoyloxy-2-(cyclohexylamino)-2-oxoethyl]-3-pentylaziridine-1-carboxylate
SMILESCCCCC[C@@H]1[C@@H]([C@H](OC(=O)c2ccccc2)C(=O)NC2CCCCC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H40N2O5/c1-5-6-9-18-21-22(29(21)26(32)34-27(2,3)4)23(24(30)28-20-16-12-8-13-17-20)33-25(31)19-14-10-7-11-15-19/h7,10-11,14-15,20-23H,5-6,8-9,12-13,16-18H2,1-4H3,(H,28,30)/t21-,22+,23+,29?/m1/s1
InChIKeyFNGGFWFVGBZUOL-JACYWDGTSA-N
MW472.63 g/mol
LogP5.23
Rot. Bonds9

About tert-butyl (2S,3R)-2-[(1S)-1-benzoyloxy-2-(cyclohexylamino)-2-oxoethyl]-3-pentylaziridine-1-carboxylate

tert-butyl (2S,3R)-2-[(1S)-1-benzoyloxy-2-(cyclohexylamino)-2-oxoethyl]-3-pentylaziridine-1-carboxylate (PubChem CID 154708934) has the molecular formula C27H40N2O5 and a molecular weight of 472.63 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[(1S)-1-benzoyloxy-2-(cyclohexylamino)-2-oxoethyl]-3-pentylaziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[(1S)-1-benzoyloxy-2-(cyclohexylamino)-2-oxoethyl]-3-pentylaziridine-1-carboxylate
PubChem CID154708934
Molecular FormulaC27H40N2O5
Molecular Weight472.63 g/mol
Exact Mass472.29
IUPAC Nametert-butyl (2S,3R)-2-[(1S)-1-benzoyloxy-2-(cyclohexylamino)-2-oxoethyl]-3-pentylaziridine-1-carboxylate
SMILESCCCCC[C@@H]1[C@@H]([C@H](OC(=O)c2ccccc2)C(=O)NC2CCCCC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H40N2O5/c1-5-6-9-18-21-22(29(21)26(32)34-27(2,3)4)23(24(30)28-20-16-12-8-13-17-20)33-25(31)19-14-10-7-11-15-19/h7,10-11,14-15,20-23H,5-6,8-9,12-13,16-18H2,1-4H3,(H,28,30)/t21-,22+,23+,29?/m1/s1
InChIKeyFNGGFWFVGBZUOL-JACYWDGTSA-N
XLogP5.23
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3R)-2-[(1S)-1-benzoyloxy-2-(cyclohexylamino)-2-oxoethyl]-3-pentylaziridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S,3R)-2-[(1R)-1-benzoyloxy-2-(tert-butylamino)-2-oxoethyl]-3-ethylaziridine-1-carboxylate
CID 154708926
[(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate
CID 129389441
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
(2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid
CID 26476592
[1-(cyclohexylamino)-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate
CID 3452415
[(2R)-1-(cyclohexylamino)propan-2-yl] benzoate
CID 57202485
tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate
CID 11278560
[(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride
CID 66584128
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl N-[4-(cyclohexylamino)-2-methyl-4-oxo-2-phenylbutyl]-N-methylcarbamate
CID 155935100
N-cyclohexyl-2-oxo-2-phenylacetamide
CID 11436176
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 7844796

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-[(1S)-1-benzoyloxy-2-(cyclohexylamino)-2-oxoethyl]-3-pentylaziridine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-[(1S)-1-benzoyloxy-2-(cyclohexylamino)-2-oxoethyl]-3-pentylaziridine-1-carboxylate (CID 154708934) is tert-butyl (2S,3R)-2-[(1S)-1-benzoyloxy-2-(cyclohexylamino)-2-oxoethyl]-3-pentylaziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-[(1S)-1-benzoyloxy-2-(cyclohexylamino)-2-oxoethyl]-3-pentylaziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-[(1S)-1-benzoyloxy-2-(cyclohexylamino)-2-oxoethyl]-3-pentylaziridine-1-carboxylate is CCCCC[C@@H]1[C@@H]([C@H](OC(=O)c2ccccc2)C(=O)NC2CCCCC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-[(1S)-1-benzoyloxy-2-(cyclohexylamino)-2-oxoethyl]-3-pentylaziridine-1-carboxylate?
The InChIKey is FNGGFWFVGBZUOL-JACYWDGTSA-N. The full InChI is InChI=1S/C27H40N2O5/c1-5-6-9-18-21-22(29(21)26(32)34-27(2,3)4)23(24(30)28-20-16-12-8-13-17-20)33-25(31)19-14-10-7-11-15-19/h7,10-11,14-15,20-23H,5-6,8-9,12-13,16-18H2,1-4H3,(H,28,30)/t21-,22+,23+,29?/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-[(1S)-1-benzoyloxy-2-(cyclohexylamino)-2-oxoethyl]-3-pentylaziridine-1-carboxylate?
tert-butyl (2S,3R)-2-[(1S)-1-benzoyloxy-2-(cyclohexylamino)-2-oxoethyl]-3-pentylaziridine-1-carboxylate has a molecular weight of 472.63 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-[(1S)-1-benzoyloxy-2-(cyclohexylamino)-2-oxoethyl]-3-pentylaziridine-1-carboxylate is sourced from PubChem (CID 154708934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).