[(2R)-2-[(1S,2S)-1,2-dibenzoyloxy-3-iminopropyl]-2-hydroxycyclopropyl] benzoate

C27H23NO7 — CID 163425164

IUPAC[(2R)-2-[(1S,2S)-1,2-dibenzoyloxy-3-iminopropyl]-2-hydroxycyclopropyl] benzoate
SMILES[H]/N=C/[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@]1(O)CC1OC(=O)c1ccccc1
InChIInChI=1S/C27H23NO7/c28-17-21(33-24(29)18-10-4-1-5-11-18)23(35-26(31)20-14-8-3-9-15-20)27(32)16-22(27)34-25(30)19-12-6-2-7-13-19/h1-15,17,21-23,28,32H,16H2/b28-17+/t21-,22?,23-,27+/m0/s1
InChIKeyALWALGGEMGCKFJ-JKJHTWPOSA-N
MW473.48 g/mol
LogP3.45
Rot. Bonds9

About [(2R)-2-[(1S,2S)-1,2-dibenzoyloxy-3-iminopropyl]-2-hydroxycyclopropyl] benzoate

[(2R)-2-[(1S,2S)-1,2-dibenzoyloxy-3-iminopropyl]-2-hydroxycyclopropyl] benzoate (PubChem CID 163425164) has the molecular formula C27H23NO7 and a molecular weight of 473.48 g/mol. Its IUPAC name is [(2R)-2-[(1S,2S)-1,2-dibenzoyloxy-3-iminopropyl]-2-hydroxycyclopropyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-[(1S,2S)-1,2-dibenzoyloxy-3-iminopropyl]-2-hydroxycyclopropyl] benzoate
PubChem CID163425164
Molecular FormulaC27H23NO7
Molecular Weight473.48 g/mol
Exact Mass473.15
IUPAC Name[(2R)-2-[(1S,2S)-1,2-dibenzoyloxy-3-iminopropyl]-2-hydroxycyclopropyl] benzoate
SMILES[H]/N=C/[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@]1(O)CC1OC(=O)c1ccccc1
InChIInChI=1S/C27H23NO7/c28-17-21(33-24(29)18-10-4-1-5-11-18)23(35-26(31)20-14-8-3-9-15-20)27(32)16-22(27)34-25(30)19-12-6-2-7-13-19/h1-15,17,21-23,28,32H,16H2/b28-17+/t21-,22?,23-,27+/m0/s1
InChIKeyALWALGGEMGCKFJ-JKJHTWPOSA-N
XLogP3.45
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S,2S)-1,2-dibenzoyloxy-3-iminopropyl]-2-hydroxycyclopropyl] benzoate?
The IUPAC name of [(2R)-2-[(1S,2S)-1,2-dibenzoyloxy-3-iminopropyl]-2-hydroxycyclopropyl] benzoate (CID 163425164) is [(2R)-2-[(1S,2S)-1,2-dibenzoyloxy-3-iminopropyl]-2-hydroxycyclopropyl] benzoate.
What is the SMILES notation for [(2R)-2-[(1S,2S)-1,2-dibenzoyloxy-3-iminopropyl]-2-hydroxycyclopropyl] benzoate?
The canonical SMILES for [(2R)-2-[(1S,2S)-1,2-dibenzoyloxy-3-iminopropyl]-2-hydroxycyclopropyl] benzoate is [H]/N=C/[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@]1(O)CC1OC(=O)c1ccccc1.
What is the InChIKey of [(2R)-2-[(1S,2S)-1,2-dibenzoyloxy-3-iminopropyl]-2-hydroxycyclopropyl] benzoate?
The InChIKey is ALWALGGEMGCKFJ-JKJHTWPOSA-N. The full InChI is InChI=1S/C27H23NO7/c28-17-21(33-24(29)18-10-4-1-5-11-18)23(35-26(31)20-14-8-3-9-15-20)27(32)16-22(27)34-25(30)19-12-6-2-7-13-19/h1-15,17,21-23,28,32H,16H2/b28-17+/t21-,22?,23-,27+/m0/s1.
What are the key properties of [(2R)-2-[(1S,2S)-1,2-dibenzoyloxy-3-iminopropyl]-2-hydroxycyclopropyl] benzoate?
[(2R)-2-[(1S,2S)-1,2-dibenzoyloxy-3-iminopropyl]-2-hydroxycyclopropyl] benzoate has a molecular weight of 473.48 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S,2S)-1,2-dibenzoyloxy-3-iminopropyl]-2-hydroxycyclopropyl] benzoate is sourced from PubChem (CID 163425164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).