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

C12H18N2O4S — CID 70552039

IUPACmethyl (5R)-3,3-dimethyl-7-oxo-2-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCC(=O)NC1(C(=O)OC)N2C(=O)C[C@H]2SC1(C)C
InChIInChI=1S/C12H18N2O4S/c1-5-7(15)13-12(10(17)18-4)11(2,3)19-9-6-8(16)14(9)12/h9H,5-6H2,1-4H3,(H,13,15)/t9-,12?/m1/s1
InChIKeyRYIFKZBVMORQIU-PKEIRNPWSA-N
MW286.35 g/mol
LogP0.47
Rot. Bonds3

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

methyl (5R)-3,3-dimethyl-7-oxo-2-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70552039) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl (5R)-3,3-dimethyl-7-oxo-2-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-3,3-dimethyl-7-oxo-2-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70552039
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl (5R)-3,3-dimethyl-7-oxo-2-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCC(=O)NC1(C(=O)OC)N2C(=O)C[C@H]2SC1(C)C
InChIInChI=1S/C12H18N2O4S/c1-5-7(15)13-12(10(17)18-4)11(2,3)19-9-6-8(16)14(9)12/h9H,5-6H2,1-4H3,(H,13,15)/t9-,12?/m1/s1
InChIKeyRYIFKZBVMORQIU-PKEIRNPWSA-N
XLogP0.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (5R)-3,3-dimethyl-7-oxo-2-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

2,2,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-2-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54065441
(2S,5R)-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54421755
(2S,5R)-2-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70575805
(4-nitrophenyl)methyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88783269
7-oxabicyclo[4.1.0]hepta-1,3,5-triene;2,2,2-trichloroethyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88753384
(2S,5R)-3,3-dimethyl-7-oxo-2-(1,3-thiazolidine-2-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57123105
(5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 88797974
(2S,5R)-2-[[2-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22801718
7-oxabicyclo[4.1.0]hepta-1,3,5-triene;1,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88797352
methyl 4-ethyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 134599672
methyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate
CID 163379804
(3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 67899882

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-3,3-dimethyl-7-oxo-2-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (5R)-3,3-dimethyl-7-oxo-2-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70552039) is methyl (5R)-3,3-dimethyl-7-oxo-2-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (5R)-3,3-dimethyl-7-oxo-2-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (5R)-3,3-dimethyl-7-oxo-2-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCC(=O)NC1(C(=O)OC)N2C(=O)C[C@H]2SC1(C)C.
What is the InChIKey of methyl (5R)-3,3-dimethyl-7-oxo-2-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is RYIFKZBVMORQIU-PKEIRNPWSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-5-7(15)13-12(10(17)18-4)11(2,3)19-9-6-8(16)14(9)12/h9H,5-6H2,1-4H3,(H,13,15)/t9-,12?/m1/s1.
What are the key properties of methyl (5R)-3,3-dimethyl-7-oxo-2-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (5R)-3,3-dimethyl-7-oxo-2-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 286.35 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-3,3-dimethyl-7-oxo-2-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70552039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).