(4S)-3-[[3-[ethanimidoyl(ethylaminooxy)amino]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C19H31N5O5 — CID 118473739

IUPAC(4S)-3-[[3-[ethanimidoyl(ethylaminooxy)amino]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C(\C)N(ONCC)C1CCN(CC2=C(C(=O)O)N3C(=O)C([C@@H](C)O)C3[C@H]2C)C1
InChIInChI=1S/C19H31N5O5/c1-5-21-29-24(12(4)20)13-6-7-22(8-13)9-14-10(2)16-15(11(3)25)18(26)23(16)17(14)19(27)28/h10-11,13,15-16,20-21,25H,5-9H2,1-4H3,(H,27,28)/b20-12+/t10-,11+,13?,15?,16?/m0/s1
InChIKeyCQXSMQJTOMBBSJ-FJSZYIMHSA-N
MW409.49 g/mol
LogP0.01
Rot. Bonds8

About (4S)-3-[[3-[ethanimidoyl(ethylaminooxy)amino]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S)-3-[[3-[ethanimidoyl(ethylaminooxy)amino]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 118473739) has the molecular formula C19H31N5O5 and a molecular weight of 409.49 g/mol. Its IUPAC name is (4S)-3-[[3-[ethanimidoyl(ethylaminooxy)amino]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-[[3-[ethanimidoyl(ethylaminooxy)amino]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID118473739
Molecular FormulaC19H31N5O5
Molecular Weight409.49 g/mol
Exact Mass409.23
IUPAC Name(4S)-3-[[3-[ethanimidoyl(ethylaminooxy)amino]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C(\C)N(ONCC)C1CCN(CC2=C(C(=O)O)N3C(=O)C([C@@H](C)O)C3[C@H]2C)C1
InChIInChI=1S/C19H31N5O5/c1-5-21-29-24(12(4)20)13-6-7-22(8-13)9-14-10(2)16-15(11(3)25)18(26)23(16)17(14)19(27)28/h10-11,13,15-16,20-21,25H,5-9H2,1-4H3,(H,27,28)/b20-12+/t10-,11+,13?,15?,16?/m0/s1
InChIKeyCQXSMQJTOMBBSJ-FJSZYIMHSA-N
XLogP0.01
TPSA129.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434348
(4S)-6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434488
3-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434361
(4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54767854
(4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434513
(4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54767857
3-[[(3S)-3-[(diaminomethylideneamino)methyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434362
(4S,5R)-3-[[(3S)-3-(diaminomethylidenecarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70651330
(4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S)-3-[[2-(sulfamoylamino)acetyl]amino]pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54768018
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14084577
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 175783650
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 147125320

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[3-[ethanimidoyl(ethylaminooxy)amino]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S)-3-[[3-[ethanimidoyl(ethylaminooxy)amino]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 118473739) is (4S)-3-[[3-[ethanimidoyl(ethylaminooxy)amino]pyrrolidin-1-yl]methyl]-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)-3-[[3-[ethanimidoyl(ethylaminooxy)amino]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S)-3-[[3-[ethanimidoyl(ethylaminooxy)amino]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C(\C)N(ONCC)C1CCN(CC2=C(C(=O)O)N3C(=O)C([C@@H](C)O)C3[C@H]2C)C1.
What is the InChIKey of (4S)-3-[[3-[ethanimidoyl(ethylaminooxy)amino]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is CQXSMQJTOMBBSJ-FJSZYIMHSA-N. The full InChI is InChI=1S/C19H31N5O5/c1-5-21-29-24(12(4)20)13-6-7-22(8-13)9-14-10(2)16-15(11(3)25)18(26)23(16)17(14)19(27)28/h10-11,13,15-16,20-21,25H,5-9H2,1-4H3,(H,27,28)/b20-12+/t10-,11+,13?,15?,16?/m0/s1.
What are the key properties of (4S)-3-[[3-[ethanimidoyl(ethylaminooxy)amino]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S)-3-[[3-[ethanimidoyl(ethylaminooxy)amino]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 409.49 g/mol, XLogP of 0.01, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[[3-[ethanimidoyl(ethylaminooxy)amino]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 118473739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).