(5R)-6-(1-hydroxyethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C10H16N2O4S — CID 70444514

IUPAC(5R)-6-(1-hydroxyethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCNCC1(C(=O)O)CN2C(=O)C(C(C)O)[C@H]2S1
InChIInChI=1S/C10H16N2O4S/c1-5(13)6-7(14)12-4-10(3-11-2,9(15)16)17-8(6)12/h5-6,8,11,13H,3-4H2,1-2H3,(H,15,16)/t5?,6?,8-,10?/m1/s1
InChIKeyLZFPFKYHBITSMT-KERMIZGZSA-N
MW260.31 g/mol
LogP-1.06
Rot. Bonds4

About (5R)-6-(1-hydroxyethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(5R)-6-(1-hydroxyethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 70444514) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is (5R)-6-(1-hydroxyethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-6-(1-hydroxyethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID70444514
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name(5R)-6-(1-hydroxyethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCNCC1(C(=O)O)CN2C(=O)C(C(C)O)[C@H]2S1
InChIInChI=1S/C10H16N2O4S/c1-5(13)6-7(14)12-4-10(3-11-2,9(15)16)17-8(6)12/h5-6,8,11,13H,3-4H2,1-2H3,(H,15,16)/t5?,6?,8-,10?/m1/s1
InChIKeyLZFPFKYHBITSMT-KERMIZGZSA-N
XLogP-1.06
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R)-6-(1-hydroxyethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid with MolForge

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Related Compounds

(5R,6S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 67750388
(5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 67830980
(5R)-3-(3-aminopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70359299
(5R)-3-(3-acetamidopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70359377
(5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70359392
(5R)-3-(3-acetamidopropyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70359448
(5R)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70420102
3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propyl carbamate
CID 70424451
2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminopropanoate
CID 70425109
2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl carbamate
CID 70425247
2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminoacetate
CID 70433041
(5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70433055

Frequently Asked Questions

What is the IUPAC name of (5R)-6-(1-hydroxyethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R)-6-(1-hydroxyethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 70444514) is (5R)-6-(1-hydroxyethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R)-6-(1-hydroxyethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R)-6-(1-hydroxyethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CNCC1(C(=O)O)CN2C(=O)C(C(C)O)[C@H]2S1.
What is the InChIKey of (5R)-6-(1-hydroxyethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is LZFPFKYHBITSMT-KERMIZGZSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-5(13)6-7(14)12-4-10(3-11-2,9(15)16)17-8(6)12/h5-6,8,11,13H,3-4H2,1-2H3,(H,15,16)/t5?,6?,8-,10?/m1/s1.
What are the key properties of (5R)-6-(1-hydroxyethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R)-6-(1-hydroxyethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 260.31 g/mol, XLogP of -1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-(1-hydroxyethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 70444514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).