(4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate

C12H13NO4 — CID 70319681

IUPAC(4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate
SMILESCOc1ccc(COC(=O)[C@@H]2CC(=O)N2)cc1
InChIInChI=1S/C12H13NO4/c1-16-9-4-2-8(3-5-9)7-17-12(15)10-6-11(14)13-10/h2-5,10H,6-7H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyZSWAWTVOHGGXGV-JTQLQIEISA-N
MW235.24 g/mol
LogP0.63
Rot. Bonds4

About (4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate

(4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate (PubChem CID 70319681) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate
PubChem CID70319681
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate
SMILESCOc1ccc(COC(=O)[C@@H]2CC(=O)N2)cc1
InChIInChI=1S/C12H13NO4/c1-16-9-4-2-8(3-5-9)7-17-12(15)10-6-11(14)13-10/h2-5,10H,6-7H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyZSWAWTVOHGGXGV-JTQLQIEISA-N
XLogP0.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 64714789
(4-methoxyphenyl)methyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 123770403
(4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate
CID 141135197
cis-(1R,2S)-2-[(4-methoxyphenyl)methoxycarbonyl]cyclopropane-1-carboxylic acid
CID 166500685
(4-methoxyphenyl)methyl 3-cyclopropylpropanoate
CID 56995818
(4-methoxyphenyl)methyl 2-amino-2-cyclopropylacetate
CID 62695261
(4-methoxyphenyl)methyl 4-formyloxycyclohexane-1-carboxylate
CID 88671607
(4-methoxyphenyl)methyl 2-bromoacetate
CID 10587465
(4-methoxyphenyl)methoxymethanethioic S-acid
CID 139442271
(4-methoxyphenyl)methyl silylformate
CID 123289214
2-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidine-1-carboxylic acid
CID 175383774
butyl 4-oxoazetidine-2-carboxylate
CID 70500424

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate (CID 70319681) is (4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate is COc1ccc(COC(=O)[C@@H]2CC(=O)N2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate?
The InChIKey is ZSWAWTVOHGGXGV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-9-4-2-8(3-5-9)7-17-12(15)10-6-11(14)13-10/h2-5,10H,6-7H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate?
(4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 70319681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).