(4-methoxyphenyl)methyl (2S,3S,5R)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H20N4O4S — CID 14769704

IUPAC(4-methoxyphenyl)methyl (2S,3S,5R)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOc1ccc(COC(=O)[C@@H]2N3C(=O)C[C@H]3S[C@@]2(C)Cn2ccnn2)cc1
InChIInChI=1S/C18H20N4O4S/c1-18(11-21-8-7-19-20-21)16(22-14(23)9-15(22)27-18)17(24)26-10-12-3-5-13(25-2)6-4-12/h3-8,15-16H,9-11H2,1-2H3/t15-,16+,18+/m1/s1
InChIKeyVFEIRCWYTOKSIP-RYRKJORJSA-N
MW388.45 g/mol
LogP1.46
Rot. Bonds6

About (4-methoxyphenyl)methyl (2S,3S,5R)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-methoxyphenyl)methyl (2S,3S,5R)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 14769704) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S,3S,5R)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S,3S,5R)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID14769704
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name(4-methoxyphenyl)methyl (2S,3S,5R)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOc1ccc(COC(=O)[C@@H]2N3C(=O)C[C@H]3S[C@@]2(C)Cn2ccnn2)cc1
InChIInChI=1S/C18H20N4O4S/c1-18(11-21-8-7-19-20-21)16(22-14(23)9-15(22)27-18)17(24)26-10-12-3-5-13(25-2)6-4-12/h3-8,15-16H,9-11H2,1-2H3/t15-,16+,18+/m1/s1
InChIKeyVFEIRCWYTOKSIP-RYRKJORJSA-N
XLogP1.46
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4-methoxyphenyl)methyl (2S,3S,5R)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

(2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70374910
(4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14165979
CID 175826025
CID 175826025
benzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14769706
(4-nitrophenyl)methyl 3-[[5-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88664828
(4-nitrophenyl)methyl 3-[(5-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23048126
(4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-7-oxo-3-[(4-prop-2-ynoxycarbonyltriazol-1-yl)methyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 56630869
dimethyl 1-[[(2S,3S,5R)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate
CID 14769712
(4-nitrophenyl)methyl (2S,3S,5R)-3-[(5-methoxycarbonyl-4-methyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15616808
(4-nitrophenyl)methyl 3-[(4-methoxycarbonyltriazol-2-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23048116
(4-nitrophenyl)methyl (2S,3R,5S)-3-(acetylsulfanylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88629549
(4-nitrophenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14165976

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S,3S,5R)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (2S,3S,5R)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 14769704) is (4-methoxyphenyl)methyl (2S,3S,5R)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S,3S,5R)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S,3S,5R)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COc1ccc(COC(=O)[C@@H]2N3C(=O)C[C@H]3S[C@@]2(C)Cn2ccnn2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S,3S,5R)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is VFEIRCWYTOKSIP-RYRKJORJSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-18(11-21-8-7-19-20-21)16(22-14(23)9-15(22)27-18)17(24)26-10-12-3-5-13(25-2)6-4-12/h3-8,15-16H,9-11H2,1-2H3/t15-,16+,18+/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S,3S,5R)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-methoxyphenyl)methyl (2S,3S,5R)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S,3S,5R)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 14769704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).