methyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H22N2O4S — CID 20534611

IUPACmethyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)C1N2C(=O)C(NC(=O)CCc3ccccc3)C2SC1(C)C
InChIInChI=1S/C18H22N2O4S/c1-18(2)14(17(23)24-3)20-15(22)13(16(20)25-18)19-12(21)10-9-11-7-5-4-6-8-11/h4-8,13-14,16H,9-10H2,1-3H3,(H,19,21)
InChIKeyIVNWEMYFAVGCLC-UHFFFAOYSA-N
MW362.45 g/mol
LogP1.34
Rot. Bonds5

About methyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

methyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 20534611) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID20534611
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Namemethyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)C1N2C(=O)C(NC(=O)CCc3ccccc3)C2SC1(C)C
InChIInChI=1S/C18H22N2O4S/c1-18(2)14(17(23)24-3)20-15(22)13(16(20)25-18)19-12(21)10-9-11-7-5-4-6-8-11/h4-8,13-14,16H,9-10H2,1-3H3,(H,19,21)
InChIKeyIVNWEMYFAVGCLC-UHFFFAOYSA-N
XLogP1.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70553395
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate
CID 58877506
methyl (5R)-3-(iodomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70610302
2-oxopropyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 3730404
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid azide
CID 86736687
benzhydryl (6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90474570
(2S,5R,6R)-6-[(4-methoxy-4-oxobutanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797573
2,2,2-trichloroethyl (2S,5S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70594015
(4-methoxyphenyl)methyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 85314793
N-[(6R)-2-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 134260107

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 20534611) is methyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)C1N2C(=O)C(NC(=O)CCc3ccccc3)C2SC1(C)C.
What is the InChIKey of methyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is IVNWEMYFAVGCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-18(2)14(17(23)24-3)20-15(22)13(16(20)25-18)19-12(21)10-9-11-7-5-4-6-8-11/h4-8,13-14,16H,9-10H2,1-3H3,(H,19,21).
What are the key properties of methyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 20534611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).