(5R)-3-[2-(aminomethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C13H14N2O3S — CID 70537576

IUPAC(5R)-3-[2-(aminomethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESNCc1ccccc1C1S[C@@H]2CC(=O)N2C1C(=O)O
InChIInChI=1S/C13H14N2O3S/c14-6-7-3-1-2-4-8(7)12-11(13(17)18)15-9(16)5-10(15)19-12/h1-4,10-12H,5-6,14H2,(H,17,18)/t10-,11?,12?/m1/s1
InChIKeyOHWBFSPKVRVCFX-VOMCLLRMSA-N
MW278.33 g/mol
LogP0.94
Rot. Bonds3

About (5R)-3-[2-(aminomethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(5R)-3-[2-(aminomethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70537576) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is (5R)-3-[2-(aminomethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-[2-(aminomethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70537576
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(5R)-3-[2-(aminomethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESNCc1ccccc1C1S[C@@H]2CC(=O)N2C1C(=O)O
InChIInChI=1S/C13H14N2O3S/c14-6-7-3-1-2-4-8(7)12-11(13(17)18)15-9(16)5-10(15)19-12/h1-4,10-12H,5-6,14H2,(H,17,18)/t10-,11?,12?/m1/s1
InChIKeyOHWBFSPKVRVCFX-VOMCLLRMSA-N
XLogP0.94
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[2-(aminomethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (5R)-3-[2-(aminomethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70537576) is (5R)-3-[2-(aminomethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (5R)-3-[2-(aminomethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (5R)-3-[2-(aminomethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is NCc1ccccc1C1S[C@@H]2CC(=O)N2C1C(=O)O.
What is the InChIKey of (5R)-3-[2-(aminomethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is OHWBFSPKVRVCFX-VOMCLLRMSA-N. The full InChI is InChI=1S/C13H14N2O3S/c14-6-7-3-1-2-4-8(7)12-11(13(17)18)15-9(16)5-10(15)19-12/h1-4,10-12H,5-6,14H2,(H,17,18)/t10-,11?,12?/m1/s1.
What are the key properties of (5R)-3-[2-(aminomethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(5R)-3-[2-(aminomethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[2-(aminomethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70537576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).