[(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-en-2-yl] hydrogen carbonate

C18H26N2O6 — CID 67791554

IUPAC[(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-en-2-yl] hydrogen carbonate
SMILESCOCC1CCC(C=C(C)C2=C(OC(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)N1
InChIInChI=1S/C18H26N2O6/c1-9(6-11-4-5-12(19-11)8-25-3)13-7-14-15(10(2)21)16(22)20(14)17(13)26-18(23)24/h6,10-12,14-15,19,21H,4-5,7-8H2,1-3H3,(H,23,24)/t10-,11?,12?,14-,15-/m1/s1
InChIKeyOPMQQXYOADJLNT-UMXNBRPZSA-N
MW366.41 g/mol
LogP1.22
Rot. Bonds6

About [(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-en-2-yl] hydrogen carbonate

[(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-en-2-yl] hydrogen carbonate (PubChem CID 67791554) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is [(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-en-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(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-en-2-yl] hydrogen carbonate
PubChem CID67791554
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name[(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-en-2-yl] hydrogen carbonate
SMILESCOCC1CCC(C=C(C)C2=C(OC(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)N1
InChIInChI=1S/C18H26N2O6/c1-9(6-11-4-5-12(19-11)8-25-3)13-7-14-15(10(2)21)16(22)20(14)17(13)26-18(23)24/h6,10-12,14-15,19,21H,4-5,7-8H2,1-3H3,(H,23,24)/t10-,11?,12?,14-,15-/m1/s1
InChIKeyOPMQQXYOADJLNT-UMXNBRPZSA-N
XLogP1.22
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(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-en-2-yl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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-en-2-yl] hydrogen carbonate?
The IUPAC name of [(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-en-2-yl] hydrogen carbonate (CID 67791554) is [(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-en-2-yl] hydrogen carbonate.
What is the SMILES notation for [(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-en-2-yl] hydrogen carbonate?
The canonical SMILES for [(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-en-2-yl] hydrogen carbonate is COCC1CCC(C=C(C)C2=C(OC(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)N1.
What is the InChIKey of [(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-en-2-yl] hydrogen carbonate?
The InChIKey is OPMQQXYOADJLNT-UMXNBRPZSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-9(6-11-4-5-12(19-11)8-25-3)13-7-14-15(10(2)21)16(22)20(14)17(13)26-18(23)24/h6,10-12,14-15,19,21H,4-5,7-8H2,1-3H3,(H,23,24)/t10-,11?,12?,14-,15-/m1/s1.
What are the key properties of [(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-en-2-yl] hydrogen carbonate?
[(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-en-2-yl] hydrogen carbonate has a molecular weight of 366.41 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 67791554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).