(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-(methylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H25N3O6 — CID 15702909

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-(methylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCNC(=O)O[C@H]1CN[C@H](/C=C(\C)C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1
InChIInChI=1S/C18H25N3O6/c1-8(4-10-5-11(7-20-10)27-18(26)19-3)12-6-13-14(9(2)22)16(23)21(13)15(12)17(24)25/h4,9-11,13-14,20,22H,5-7H2,1-3H3,(H,19,26)(H,24,25)/b8-4+/t9-,10-,11-,13-,14-/m1/s1
InChIKeyDZXZGWCXNJTJSR-BSJVOTQJSA-N
MW379.41 g/mol
LogP-0.03
Rot. Bonds5

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-(methylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-(methylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 15702909) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-(methylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-(methylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID15702909
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-(methylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCNC(=O)O[C@H]1CN[C@H](/C=C(\C)C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1
InChIInChI=1S/C18H25N3O6/c1-8(4-10-5-11(7-20-10)27-18(26)19-3)12-6-13-14(9(2)22)16(23)21(13)15(12)17(24)25/h4,9-11,13-14,20,22H,5-7H2,1-3H3,(H,19,26)(H,24,25)/b8-4+/t9-,10-,11-,13-,14-/m1/s1
InChIKeyDZXZGWCXNJTJSR-BSJVOTQJSA-N
XLogP-0.03
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-(methylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-methoxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15702908
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67791715
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(2S,4S)-4-hydroxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57082432
[(5R,6S)-3-[1-[(2S,4R)-4-(dimethylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
CID 67791316
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[1-[(2R)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56998789
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[5-(methoxymethyl)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57274202
(5R,6S)-3-[(3S,5S)-5-[3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57257247
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-(1-prop-2-enoxycarbonylpiperidin-2-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67792157
(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329114
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1-phenylethenyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10732887
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-[(E)-(2-oxoazetidin-3-ylidene)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67917742

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-(methylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-(methylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 15702909) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-(methylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-(methylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-(methylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNC(=O)O[C@H]1CN[C@H](/C=C(\C)C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-(methylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is DZXZGWCXNJTJSR-BSJVOTQJSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-8(4-10-5-11(7-20-10)27-18(26)19-3)12-6-13-14(9(2)22)16(23)21(13)15(12)17(24)25/h4,9-11,13-14,20,22H,5-7H2,1-3H3,(H,19,26)(H,24,25)/b8-4+/t9-,10-,11-,13-,14-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-(methylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-(methylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 379.41 g/mol, XLogP of -0.03, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-(methylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 15702909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).