methyl (3S)-3-[benzyl(methyl)amino]-3-[(2R,3R)-3-methyloxiran-2-yl]propanoate

C15H21NO3 — CID 11021722

IUPACmethyl (3S)-3-[benzyl(methyl)amino]-3-[(2R,3R)-3-methyloxiran-2-yl]propanoate
SMILESCOC(=O)C[C@@H]([C@H]1O[C@@H]1C)N(C)Cc1ccccc1
InChIInChI=1S/C15H21NO3/c1-11-15(19-11)13(9-14(17)18-3)16(2)10-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3/t11-,13+,15+/m1/s1
InChIKeyZYMCCYZENDDCDQ-ZLDLUXBVSA-N
MW263.34 g/mol
LogP1.84
Rot. Bonds6

About methyl (3S)-3-[benzyl(methyl)amino]-3-[(2R,3R)-3-methyloxiran-2-yl]propanoate

methyl (3S)-3-[benzyl(methyl)amino]-3-[(2R,3R)-3-methyloxiran-2-yl]propanoate (PubChem CID 11021722) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl (3S)-3-[benzyl(methyl)amino]-3-[(2R,3R)-3-methyloxiran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[benzyl(methyl)amino]-3-[(2R,3R)-3-methyloxiran-2-yl]propanoate
PubChem CID11021722
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl (3S)-3-[benzyl(methyl)amino]-3-[(2R,3R)-3-methyloxiran-2-yl]propanoate
SMILESCOC(=O)C[C@@H]([C@H]1O[C@@H]1C)N(C)Cc1ccccc1
InChIInChI=1S/C15H21NO3/c1-11-15(19-11)13(9-14(17)18-3)16(2)10-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3/t11-,13+,15+/m1/s1
InChIKeyZYMCCYZENDDCDQ-ZLDLUXBVSA-N
XLogP1.84
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-benzyl-3-methylaziridine-2-carboxylate
CID 44405739
methyl 2-[(2S,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]acetate
CID 11736792
Methyl 3-morpholin-4-YL-3-phenyl-propanoate
CID 418841
1-Benzyl-4-oxo-piperidine-2-carboxylic acid ethyl ester
CID 17285864
tert-butyl (3S,4R,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate
CID 10573788
Methyl 3-(4-benzyl-3-morpholinyl)propanoate
CID 15212597
ethyl (2R,3S)-1-butyl-3-phenylaziridine-2-carboxylate
CID 21861490
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoate
CID 60172507
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoate
CID 60172508
tert-butyl (3S,4S,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate
CID 73293153
2-O-ethyl 3-O-methyl (2S,3R)-1-[(1R)-1-phenylethyl]aziridine-2,3-dicarboxylate
CID 101799921
(3S,4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-3,5-bis(prop-2-enyl)oxolan-2-one
CID 132542794

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[benzyl(methyl)amino]-3-[(2R,3R)-3-methyloxiran-2-yl]propanoate?
The IUPAC name of methyl (3S)-3-[benzyl(methyl)amino]-3-[(2R,3R)-3-methyloxiran-2-yl]propanoate (CID 11021722) is methyl (3S)-3-[benzyl(methyl)amino]-3-[(2R,3R)-3-methyloxiran-2-yl]propanoate.
What is the SMILES notation for methyl (3S)-3-[benzyl(methyl)amino]-3-[(2R,3R)-3-methyloxiran-2-yl]propanoate?
The canonical SMILES for methyl (3S)-3-[benzyl(methyl)amino]-3-[(2R,3R)-3-methyloxiran-2-yl]propanoate is COC(=O)C[C@@H]([C@H]1O[C@@H]1C)N(C)Cc1ccccc1.
What is the InChIKey of methyl (3S)-3-[benzyl(methyl)amino]-3-[(2R,3R)-3-methyloxiran-2-yl]propanoate?
The InChIKey is ZYMCCYZENDDCDQ-ZLDLUXBVSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11-15(19-11)13(9-14(17)18-3)16(2)10-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3/t11-,13+,15+/m1/s1.
What are the key properties of methyl (3S)-3-[benzyl(methyl)amino]-3-[(2R,3R)-3-methyloxiran-2-yl]propanoate?
methyl (3S)-3-[benzyl(methyl)amino]-3-[(2R,3R)-3-methyloxiran-2-yl]propanoate has a molecular weight of 263.34 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[benzyl(methyl)amino]-3-[(2R,3R)-3-methyloxiran-2-yl]propanoate is sourced from PubChem (CID 11021722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).