(4S,5R,6S)-3-[4-(aminomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H20N2O4 — CID 73352805

IUPAC(4S,5R,6S)-3-[4-(aminomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(CN)cc3)[C@H](C)[C@H]12
InChIInChI=1S/C17H20N2O4/c1-8-12(11-5-3-10(7-18)4-6-11)15(17(22)23)19-14(8)13(9(2)20)16(19)21/h3-6,8-9,13-14,20H,7,18H2,1-2H3,(H,22,23)/t8-,9+,13+,14+/m0/s1
InChIKeyYQFLPLLFLYNXQG-NYHSCFHFSA-N
MW316.36 g/mol
LogP0.80
Rot. Bonds4

About (4S,5R,6S)-3-[4-(aminomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-3-[4-(aminomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 73352805) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (4S,5R,6S)-3-[4-(aminomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-3-[4-(aminomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID73352805
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(4S,5R,6S)-3-[4-(aminomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(CN)cc3)[C@H](C)[C@H]12
InChIInChI=1S/C17H20N2O4/c1-8-12(11-5-3-10(7-18)4-6-11)15(17(22)23)19-14(8)13(9(2)20)16(19)21/h3-6,8-9,13-14,20H,7,18H2,1-2H3,(H,22,23)/t8-,9+,13+,14+/m0/s1
InChIKeyYQFLPLLFLYNXQG-NYHSCFHFSA-N
XLogP0.80
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4S,5R,6S)-3-[4-(aminomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-[4-(aminomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-3-[4-(aminomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 73352805) is (4S,5R,6S)-3-[4-(aminomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6S)-3-[4-(aminomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-3-[4-(aminomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(CN)cc3)[C@H](C)[C@H]12.
What is the InChIKey of (4S,5R,6S)-3-[4-(aminomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is YQFLPLLFLYNXQG-NYHSCFHFSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-8-12(11-5-3-10(7-18)4-6-11)15(17(22)23)19-14(8)13(9(2)20)16(19)21/h3-6,8-9,13-14,20H,7,18H2,1-2H3,(H,22,23)/t8-,9+,13+,14+/m0/s1.
What are the key properties of (4S,5R,6S)-3-[4-(aminomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-3-[4-(aminomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-3-[4-(aminomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 73352805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).