prop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylate

C20H21NO4 — CID 15238335

IUPACprop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylate
SMILESC=CCOC(=O)C1=C2c3ccccc3CC[C@@H]2[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C20H21NO4/c1-3-10-25-20(24)18-16-13-7-5-4-6-12(13)8-9-14(16)17-15(11(2)22)19(23)21(17)18/h3-7,11,14-15,17,22H,1,8-10H2,2H3/t11-,14+,15-,17-/m1/s1
InChIKeyMXEOVWQDDBXAPS-HVDRQEDPSA-N
MW339.39 g/mol
LogP1.91
Rot. Bonds4

About prop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylate

prop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylate (PubChem CID 15238335) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is prop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylate
PubChem CID15238335
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Nameprop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylate
SMILESC=CCOC(=O)C1=C2c3ccccc3CC[C@@H]2[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C20H21NO4/c1-3-10-25-20(24)18-16-13-7-5-4-6-12(13)8-9-14(16)17-15(11(2)22)19(23)21(17)18/h3-7,11,14-15,17,22H,1,8-10H2,2H3/t11-,14+,15-,17-/m1/s1
InChIKeyMXEOVWQDDBXAPS-HVDRQEDPSA-N
XLogP1.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylate with MolForge

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Related Compounds

6-(1-Hydroxyethyl)-3-naphthalen-2-yl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44329658
potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 73354310
potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 73355879
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(morpholin-4-ylmethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44309658
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44309653
sodium (11S,12R,13S)-13-[(1R)-1-hydroxyethyl]-14-oxo-15-azatetracyclo[9.5.0.02,7.012,15]hexadeca-1(16),2,4,6-tetraene-16-carboxylate
CID 44309895
sodium (5R,6R)-3-tert-butyl-6-[(1R)-1-hydroxy-3-phenylpropyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44310462
sodium (5R,6R)-3-tert-butyl-6-[(1S)-1-hydroxy-3-phenylpropyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44310569
2-(Biaryl)carbapenems
CID 443582
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14759712
(5R,6S)-3-(3-fluoro-4-methylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 71199118
(5R,6S)-3-(4-ethenyl-3-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 89364621

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylate?
The IUPAC name of prop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylate (CID 15238335) is prop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylate.
What is the SMILES notation for prop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylate?
The canonical SMILES for prop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylate is C=CCOC(=O)C1=C2c3ccccc3CC[C@@H]2[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of prop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylate?
The InChIKey is MXEOVWQDDBXAPS-HVDRQEDPSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-10-25-20(24)18-16-13-7-5-4-6-12(13)8-9-14(16)17-15(11(2)22)19(23)21(17)18/h3-7,11,14-15,17,22H,1,8-10H2,2H3/t11-,14+,15-,17-/m1/s1.
What are the key properties of prop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylate?
prop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylate is sourced from PubChem (CID 15238335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).