benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate

C15H17NO4 — CID 102484180

IUPACbenzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate
SMILESCOC(=O)/C=C/[C@H]1[C@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO4/c1-11-13(8-9-14(17)19-2)16(11)15(18)20-10-12-6-4-3-5-7-12/h3-9,11,13H,10H2,1-2H3/b9-8+/t11-,13-,16?/m0/s1
InChIKeyNRRIMZPTBIAIEQ-LFOLDJSJSA-N
MW275.30 g/mol
LogP2.13
Rot. Bonds4

About benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate

benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate (PubChem CID 102484180) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate
PubChem CID102484180
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namebenzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate
SMILESCOC(=O)/C=C/[C@H]1[C@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO4/c1-11-13(8-9-14(17)19-2)16(11)15(18)20-10-12-6-4-3-5-7-12/h3-9,11,13H,10H2,1-2H3/b9-8+/t11-,13-,16?/m0/s1
InChIKeyNRRIMZPTBIAIEQ-LFOLDJSJSA-N
XLogP2.13
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
CID 102439489
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
benzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate
CID 71512342
benzyl (2R,3S,6R)-3-amino-6-methoxy-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102343903
1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate
CID 15454895
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
benzyl (E)-but-2-enoate
CID 5356259
1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164679144

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate?
The IUPAC name of benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate (CID 102484180) is benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate is COC(=O)/C=C/[C@H]1[C@H](C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate?
The InChIKey is NRRIMZPTBIAIEQ-LFOLDJSJSA-N. The full InChI is InChI=1S/C15H17NO4/c1-11-13(8-9-14(17)19-2)16(11)15(18)20-10-12-6-4-3-5-7-12/h3-9,11,13H,10H2,1-2H3/b9-8+/t11-,13-,16?/m0/s1.
What are the key properties of benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate?
benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate is sourced from PubChem (CID 102484180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).