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

C17H18N2O4S2 — CID 14165979

IUPAC(4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOc1ccc(COC(=O)[C@@H]2N3C(=O)C[C@H]3S[C@@]2(C)CSC#N)cc1
InChIInChI=1S/C17H18N2O4S2/c1-17(9-24-10-18)15(19-13(20)7-14(19)25-17)16(21)23-8-11-3-5-12(22-2)6-4-11/h3-6,14-15H,7-9H2,1-2H3/t14-,15+,17+/m1/s1
InChIKeyRGSUSYGPNBRQAA-VYDXJSESSA-N
MW378.48 g/mol
LogP2.39
Rot. Bonds6

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

(4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 14165979) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID14165979
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Name(4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOc1ccc(COC(=O)[C@@H]2N3C(=O)C[C@H]3S[C@@]2(C)CSC#N)cc1
InChIInChI=1S/C17H18N2O4S2/c1-17(9-24-10-18)15(19-13(20)7-14(19)25-17)16(21)23-8-11-3-5-12(22-2)6-4-11/h3-6,14-15H,7-9H2,1-2H3/t14-,15+,17+/m1/s1
InChIKeyRGSUSYGPNBRQAA-VYDXJSESSA-N
XLogP2.39
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14165976
(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
(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 (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,5S)-3-methyl-4,4,7-trioxo-3-(thiocyanatomethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88629525
(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
(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 3-[(4-methoxycarbonyltriazol-2-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23048116
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
3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate
CID 11762172
(4-nitrophenyl)methyl (2S,3R,5R)-3-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14520131
(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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 14165979) is (4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-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)CSC#N)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is RGSUSYGPNBRQAA-VYDXJSESSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c1-17(9-24-10-18)15(19-13(20)7-14(19)25-17)16(21)23-8-11-3-5-12(22-2)6-4-11/h3-6,14-15H,7-9H2,1-2H3/t14-,15+,17+/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 378.48 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 14165979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).