2,2-dimethylpropanoyloxymethyl (5S,6S)-4-hydroxy-3-methyl-7-oxo-6-(1-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylate

C24H31NO9 — CID 70507497

IUPAC2,2-dimethylpropanoyloxymethyl (5S,6S)-4-hydroxy-3-methyl-7-oxo-6-(1-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1C(O)[C@@H]2[C@@H](C(C)OC(=O)OCc3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C24H31NO9/c1-13-17(21(28)32-12-33-22(29)24(3,4)5)25-18(19(13)26)16(20(25)27)14(2)34-23(30)31-11-15-9-7-6-8-10-15/h6-10,13-14,16-19,26H,11-12H2,1-5H3/t13?,14?,16-,17?,18+,19?/m1/s1
InChIKeyDKWKUUPCEUOAMN-ORWNBBKOSA-N
MW477.51 g/mol
LogP2.02
Rot. Bonds7

About 2,2-dimethylpropanoyloxymethyl (5S,6S)-4-hydroxy-3-methyl-7-oxo-6-(1-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5S,6S)-4-hydroxy-3-methyl-7-oxo-6-(1-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70507497) has the molecular formula C24H31NO9 and a molecular weight of 477.51 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5S,6S)-4-hydroxy-3-methyl-7-oxo-6-(1-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (5S,6S)-4-hydroxy-3-methyl-7-oxo-6-(1-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70507497
Molecular FormulaC24H31NO9
Molecular Weight477.51 g/mol
Exact Mass477.20
IUPAC Name2,2-dimethylpropanoyloxymethyl (5S,6S)-4-hydroxy-3-methyl-7-oxo-6-(1-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1C(O)[C@@H]2[C@@H](C(C)OC(=O)OCc3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C24H31NO9/c1-13-17(21(28)32-12-33-22(29)24(3,4)5)25-18(19(13)26)16(20(25)27)14(2)34-23(30)31-11-15-9-7-6-8-10-15/h6-10,13-14,16-19,26H,11-12H2,1-5H3/t13?,14?,16-,17?,18+,19?/m1/s1
InChIKeyDKWKUUPCEUOAMN-ORWNBBKOSA-N
XLogP2.02
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanoyloxymethyl (5S,6S)-4-hydroxy-3-methyl-7-oxo-6-(1-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (5S,6S)-4-hydroxy-3-methyl-7-oxo-6-(1-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5S,6S)-4-hydroxy-3-methyl-7-oxo-6-(1-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70507497) is 2,2-dimethylpropanoyloxymethyl (5S,6S)-4-hydroxy-3-methyl-7-oxo-6-(1-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5S,6S)-4-hydroxy-3-methyl-7-oxo-6-(1-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5S,6S)-4-hydroxy-3-methyl-7-oxo-6-(1-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1C(O)[C@@H]2[C@@H](C(C)OC(=O)OCc3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5S,6S)-4-hydroxy-3-methyl-7-oxo-6-(1-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is DKWKUUPCEUOAMN-ORWNBBKOSA-N. The full InChI is InChI=1S/C24H31NO9/c1-13-17(21(28)32-12-33-22(29)24(3,4)5)25-18(19(13)26)16(20(25)27)14(2)34-23(30)31-11-15-9-7-6-8-10-15/h6-10,13-14,16-19,26H,11-12H2,1-5H3/t13?,14?,16-,17?,18+,19?/m1/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (5S,6S)-4-hydroxy-3-methyl-7-oxo-6-(1-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (5S,6S)-4-hydroxy-3-methyl-7-oxo-6-(1-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 477.51 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (5S,6S)-4-hydroxy-3-methyl-7-oxo-6-(1-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70507497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).