(6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-propoxycarbonyl-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid

C18H21N3O7 — CID 56979382

IUPAC(6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-propoxycarbonyl-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCCOC(=O)N1CC2[C@@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O
InChIInChI=1S/C18H21N3O7/c1-2-8-27-18(26)20-9-12-14(16(23)21(12)15(20)17(24)25)19-13(22)10-28-11-6-4-3-5-7-11/h3-7,12,14-15H,2,8-10H2,1H3,(H,19,22)(H,24,25)/t12?,14-,15?/m1/s1
InChIKeyNMODROXWNRYLEZ-HNFVBEJKSA-N
MW391.38 g/mol
LogP0.03
Rot. Bonds7

About (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-propoxycarbonyl-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid

(6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-propoxycarbonyl-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 56979382) has the molecular formula C18H21N3O7 and a molecular weight of 391.38 g/mol. Its IUPAC name is (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-propoxycarbonyl-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-propoxycarbonyl-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID56979382
Molecular FormulaC18H21N3O7
Molecular Weight391.38 g/mol
Exact Mass391.14
IUPAC Name(6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-propoxycarbonyl-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCCOC(=O)N1CC2[C@@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O
InChIInChI=1S/C18H21N3O7/c1-2-8-27-18(26)20-9-12-14(16(23)21(12)15(20)17(24)25)19-13(22)10-28-11-6-4-3-5-7-11/h3-7,12,14-15H,2,8-10H2,1H3,(H,19,22)(H,24,25)/t12?,14-,15?/m1/s1
InChIKeyNMODROXWNRYLEZ-HNFVBEJKSA-N
XLogP0.03
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-propoxycarbonyl-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-propoxycarbonyl-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid (CID 56979382) is (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-propoxycarbonyl-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-propoxycarbonyl-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-propoxycarbonyl-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid is CCCOC(=O)N1CC2[C@@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O.
What is the InChIKey of (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-propoxycarbonyl-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is NMODROXWNRYLEZ-HNFVBEJKSA-N. The full InChI is InChI=1S/C18H21N3O7/c1-2-8-27-18(26)20-9-12-14(16(23)21(12)15(20)17(24)25)19-13(22)10-28-11-6-4-3-5-7-11/h3-7,12,14-15H,2,8-10H2,1H3,(H,19,22)(H,24,25)/t12?,14-,15?/m1/s1.
What are the key properties of (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-propoxycarbonyl-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
(6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-propoxycarbonyl-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 391.38 g/mol, XLogP of 0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-propoxycarbonyl-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 56979382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).