benzyl (2S,3R)-1-acetyl-3-[(1S)-1-hydroxy-2-methoxyethyl]aziridine-2-carboxylate

C15H19NO5 — CID 10402128

IUPACbenzyl (2S,3R)-1-acetyl-3-[(1S)-1-hydroxy-2-methoxyethyl]aziridine-2-carboxylate
SMILESCOC[C@@H](O)[C@H]1[C@@H](C(=O)OCc2ccccc2)N1C(C)=O
InChIInChI=1S/C15H19NO5/c1-10(17)16-13(12(18)9-20-2)14(16)15(19)21-8-11-6-4-3-5-7-11/h3-7,12-14,18H,8-9H2,1-2H3/t12-,13+,14+,16?/m1/s1
InChIKeyXCHTYKOSIRECLK-JLCDXLGXSA-N
MW293.32 g/mol
LogP0.34
Rot. Bonds6

About benzyl (2S,3R)-1-acetyl-3-[(1S)-1-hydroxy-2-methoxyethyl]aziridine-2-carboxylate

benzyl (2S,3R)-1-acetyl-3-[(1S)-1-hydroxy-2-methoxyethyl]aziridine-2-carboxylate (PubChem CID 10402128) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is benzyl (2S,3R)-1-acetyl-3-[(1S)-1-hydroxy-2-methoxyethyl]aziridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-1-acetyl-3-[(1S)-1-hydroxy-2-methoxyethyl]aziridine-2-carboxylate
PubChem CID10402128
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Namebenzyl (2S,3R)-1-acetyl-3-[(1S)-1-hydroxy-2-methoxyethyl]aziridine-2-carboxylate
SMILESCOC[C@@H](O)[C@H]1[C@@H](C(=O)OCc2ccccc2)N1C(C)=O
InChIInChI=1S/C15H19NO5/c1-10(17)16-13(12(18)9-20-2)14(16)15(19)21-8-11-6-4-3-5-7-11/h3-7,12-14,18H,8-9H2,1-2H3/t12-,13+,14+,16?/m1/s1
InChIKeyXCHTYKOSIRECLK-JLCDXLGXSA-N
XLogP0.34
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate
CID 10633400
(3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 175165808
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate
CID 169070000
benzyl 1,3,5-trimethyl-2,6-dioxo-1,3-diazinane-4-carboxylate
CID 156547897
benzyl N-[(1S)-1-cyclopropyl-2-methoxyethyl]carbamate
CID 59178384
benzyl acetate
CID 8785
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
dibenzyl 2-(2-methoxyethyl)propanedioate
CID 54144551
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
2-(1-hydroxy-2-methoxyethyl)-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 142525192

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-1-acetyl-3-[(1S)-1-hydroxy-2-methoxyethyl]aziridine-2-carboxylate?
The IUPAC name of benzyl (2S,3R)-1-acetyl-3-[(1S)-1-hydroxy-2-methoxyethyl]aziridine-2-carboxylate (CID 10402128) is benzyl (2S,3R)-1-acetyl-3-[(1S)-1-hydroxy-2-methoxyethyl]aziridine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-1-acetyl-3-[(1S)-1-hydroxy-2-methoxyethyl]aziridine-2-carboxylate?
The canonical SMILES for benzyl (2S,3R)-1-acetyl-3-[(1S)-1-hydroxy-2-methoxyethyl]aziridine-2-carboxylate is COC[C@@H](O)[C@H]1[C@@H](C(=O)OCc2ccccc2)N1C(C)=O.
What is the InChIKey of benzyl (2S,3R)-1-acetyl-3-[(1S)-1-hydroxy-2-methoxyethyl]aziridine-2-carboxylate?
The InChIKey is XCHTYKOSIRECLK-JLCDXLGXSA-N. The full InChI is InChI=1S/C15H19NO5/c1-10(17)16-13(12(18)9-20-2)14(16)15(19)21-8-11-6-4-3-5-7-11/h3-7,12-14,18H,8-9H2,1-2H3/t12-,13+,14+,16?/m1/s1.
What are the key properties of benzyl (2S,3R)-1-acetyl-3-[(1S)-1-hydroxy-2-methoxyethyl]aziridine-2-carboxylate?
benzyl (2S,3R)-1-acetyl-3-[(1S)-1-hydroxy-2-methoxyethyl]aziridine-2-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-1-acetyl-3-[(1S)-1-hydroxy-2-methoxyethyl]aziridine-2-carboxylate is sourced from PubChem (CID 10402128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).