(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;morpholine

C12H20N2O4S — CID 170845591

IUPAC(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;morpholine
SMILESC1COCCN1.CC1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C8H11NO3S.C4H9NO/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8;1-3-6-4-2-5-1/h5-6H,3H2,1-2H3,(H,11,12);5H,1-4H2/t5-,6+;/m1./s1
InChIKeyWDHOGXUKRQAKNW-IBTYICNHSA-N
MW288.37 g/mol
LogP0.13
Rot. Bonds1

About (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;morpholine

(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;morpholine (PubChem CID 170845591) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;morpholine.

Molecular Properties

Compound Name(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;morpholine
PubChem CID170845591
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;morpholine
SMILESC1COCCN1.CC1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C8H11NO3S.C4H9NO/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8;1-3-6-4-2-5-1/h5-6H,3H2,1-2H3,(H,11,12);5H,1-4H2/t5-,6+;/m1./s1
InChIKeyWDHOGXUKRQAKNW-IBTYICNHSA-N
XLogP0.13
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;morpholine with MolForge

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Related Compounds

Hypericum
CID 9548591
Butylmercaptomethylpenicillin
CID 201537
Rit 2214
CID 198349
4-Thiazolidinecarboxylic acid, 2,5,5-trimethyl-2-(2-(4-morpholinyl)-2-oxoethyl)-
CID 3069933
6-(2-Amino-2-methylpropionamido)penicillanic acid
CID 258057
(2R,5R,6R)-6-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 3246313
(2S,5R,6R)-6-((2,2-Dimethylpropanoyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
CID 209820
6-((2-Amino-2-methylpropanoyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 494060
Methyl 6-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 21362409
6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid
CID 163802628
Rit-D-2214
CID 21484647
morpholinium [2S-(2alpha,5alpha,6beta)]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 44146409

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;morpholine?
The IUPAC name of (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;morpholine (CID 170845591) is (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;morpholine.
What is the SMILES notation for (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;morpholine?
The canonical SMILES for (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;morpholine is C1COCCN1.CC1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;morpholine?
The InChIKey is WDHOGXUKRQAKNW-IBTYICNHSA-N. The full InChI is InChI=1S/C8H11NO3S.C4H9NO/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8;1-3-6-4-2-5-1/h5-6H,3H2,1-2H3,(H,11,12);5H,1-4H2/t5-,6+;/m1./s1.
What are the key properties of (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;morpholine?
(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;morpholine has a molecular weight of 288.37 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;morpholine is sourced from PubChem (CID 170845591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).