prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate

C20H21NO4 — CID 57247717

IUPACprop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate
SMILESC=CCOC(=O)c1cccc2c1C1=CN3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@@H]1CC2
InChIInChI=1S/C20H21NO4/c1-3-9-25-20(24)14-6-4-5-12-7-8-13-15(17(12)14)10-21-18(13)16(11(2)22)19(21)23/h3-6,10-11,13,16,18,22H,1,7-9H2,2H3/t11-,13-,16-,18-/m1/s1
InChIKeySJYYRQPSKODCFB-MAAOGQSESA-N
MW339.39 g/mol
LogP2.15
Rot. Bonds4

About prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate

prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate (PubChem CID 57247717) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate
PubChem CID57247717
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Nameprop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate
SMILESC=CCOC(=O)c1cccc2c1C1=CN3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@@H]1CC2
InChIInChI=1S/C20H21NO4/c1-3-9-25-20(24)14-6-4-5-12-7-8-13-15(17(12)14)10-21-18(13)16(11(2)22)19(21)23/h3-6,10-11,13,16,18,22H,1,7-9H2,2H3/t11-,13-,16-,18-/m1/s1
InChIKeySJYYRQPSKODCFB-MAAOGQSESA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(naphthalene-2-carbonyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44308591
methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 163263107
Ioehhukouvmzke-qghzaeeisa-
CID 10894009
prop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-4-[4-(hydroxymethyl)phenyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate
CID 9803567
prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)phenanthren-3-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15159149
prop-2-enyl (5R,6S)-3-[4-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15166588
prop-2-enyl (5R,6S)-3-[5-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15166589
prop-2-enyl (5R,6S)-3-[6-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15166590
prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15166591
prop-2-enyl (5R,6S)-3-[8-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15166592
(5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15166598
prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-4-phenyl-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate
CID 15223059

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate?
The IUPAC name of prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate (CID 57247717) is prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate.
What is the SMILES notation for prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate?
The canonical SMILES for prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate is C=CCOC(=O)c1cccc2c1C1=CN3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@@H]1CC2.
What is the InChIKey of prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate?
The InChIKey is SJYYRQPSKODCFB-MAAOGQSESA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-9-25-20(24)14-6-4-5-12-7-8-13-15(17(12)14)10-21-18(13)16(11(2)22)19(21)23/h3-6,10-11,13,16,18,22H,1,7-9H2,2H3/t11-,13-,16-,18-/m1/s1.
What are the key properties of prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate?
prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate is sourced from PubChem (CID 57247717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).