sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(9-oxofluoren-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C22H16NNaO5 — CID 23685174

IUPACsodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(9-oxofluoren-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)C(=O)c3ccccc3-4)C[C@H]12.[Na+]
InChIInChI=1S/C22H17NO5.Na/c1-10(24)18-17-9-15(19(22(27)28)23(17)21(18)26)11-6-7-13-12-4-2-3-5-14(12)20(25)16(13)8-11;/h2-8,10,17-18,24H,9H2,1H3,(H,27,28);/q;+1/p-1/t10-,17-,18-;/m1./s1
InChIKeyMNYATCZXHCBPAS-ZCCRWCMHSA-M
MW397.36 g/mol
LogP-2.03
Rot. Bonds3

About sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(9-oxofluoren-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(9-oxofluoren-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23685174) has the molecular formula C22H16NNaO5 and a molecular weight of 397.36 g/mol. Its IUPAC name is sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(9-oxofluoren-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(9-oxofluoren-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23685174
Molecular FormulaC22H16NNaO5
Molecular Weight397.36 g/mol
Exact Mass397.09
IUPAC Namesodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(9-oxofluoren-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)C(=O)c3ccccc3-4)C[C@H]12.[Na+]
InChIInChI=1S/C22H17NO5.Na/c1-10(24)18-17-9-15(19(22(27)28)23(17)21(18)26)11-6-7-13-12-4-2-3-5-14(12)20(25)16(13)8-11;/h2-8,10,17-18,24H,9H2,1H3,(H,27,28);/q;+1/p-1/t10-,17-,18-;/m1./s1
InChIKeyMNYATCZXHCBPAS-ZCCRWCMHSA-M
XLogP-2.03
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 5-2.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 177410448
sodium (5R,6S)-3-(4-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23662246
sodium (5R,6S)-3-[4-(dimethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23684395
sodium (5R,6S)-3-[4-(2-amino-2-oxoethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844379
sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[3-(methylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23686362
sodium (5R,6S)-3-[3-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23672432
sodium (5R,6S)-3-[4-(formamidomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844529
sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1,2,4-triazol-4-ylmethyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23686377
sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23697161
(5R,6S)-3-[8-[(4-aminopyridin-1-ium-1-yl)methyl]naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 71716047
(5R,6S)-3-[6-[(3-benzylimidazol-1-ium-1-yl)methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14996505
(5R,6S)-3-[7-[[4-(cyanomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid dichloride
CID 53322078

Frequently Asked Questions

What is the IUPAC name of sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(9-oxofluoren-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(9-oxofluoren-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23685174) is sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(9-oxofluoren-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(9-oxofluoren-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(9-oxofluoren-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)C(=O)c3ccccc3-4)C[C@H]12.[Na+].
What is the InChIKey of sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(9-oxofluoren-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is MNYATCZXHCBPAS-ZCCRWCMHSA-M. The full InChI is InChI=1S/C22H17NO5.Na/c1-10(24)18-17-9-15(19(22(27)28)23(17)21(18)26)11-6-7-13-12-4-2-3-5-14(12)20(25)16(13)8-11;/h2-8,10,17-18,24H,9H2,1H3,(H,27,28);/q;+1/p-1/t10-,17-,18-;/m1./s1.
What are the key properties of sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(9-oxofluoren-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(9-oxofluoren-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 397.36 g/mol, XLogP of -2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(9-oxofluoren-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23685174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).