(2R,3R,4R,5R,6S)-3,4-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one

C36H37NO5 — CID 134836477

IUPAC(2R,3R,4R,5R,6S)-3,4-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1[C@H](COCc2ccccc2)[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N12
InChIInChI=1S/C36H37NO5/c38-36-31(25-39-21-27-13-5-1-6-14-27)33-35(42-24-30-19-11-4-12-20-30)34(41-23-29-17-9-3-10-18-29)32(37(33)36)26-40-22-28-15-7-2-8-16-28/h1-20,31-35H,21-26H2/t31-,32-,33-,34-,35-/m1/s1
InChIKeyADTSFLVCZVEPAJ-ZQPTVKGJSA-N
MW563.69 g/mol
LogP5.80
Rot. Bonds14

About (2R,3R,4R,5R,6S)-3,4-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one

(2R,3R,4R,5R,6S)-3,4-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 134836477) has the molecular formula C36H37NO5 and a molecular weight of 563.69 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-3,4-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-3,4-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID134836477
Molecular FormulaC36H37NO5
Molecular Weight563.69 g/mol
Exact Mass563.27
IUPAC Name(2R,3R,4R,5R,6S)-3,4-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1[C@H](COCc2ccccc2)[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N12
InChIInChI=1S/C36H37NO5/c38-36-31(25-39-21-27-13-5-1-6-14-27)33-35(42-24-30-19-11-4-12-20-30)34(41-23-29-17-9-3-10-18-29)32(37(33)36)26-40-22-28-15-7-2-8-16-28/h1-20,31-35H,21-26H2/t31-,32-,33-,34-,35-/m1/s1
InChIKeyADTSFLVCZVEPAJ-ZQPTVKGJSA-N
XLogP5.80
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4R,5R,6S)-3,4-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one with MolForge

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Related Compounds

(2S,3S,5R,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one
CID 90180932
(2S,3S,5R,6R)-6-[(4R,5R)-2,2-dimethyl-5-[(2S,3S,5R,6R)-7-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-6-yl]-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 90180935
(2S,3S,5R,6R)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836475
(4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one
CID 11556719
(2S,3S,4S,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 132499559
(2S,3S,4S,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 132499561
(2S,3S,4S,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836472
(2S,3R,4R,5R,6S)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836473
(2S,3R,4R,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836474
(2S,3S,5R,6S)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836476
(2S,3S,5R,6R)-3-phenylmethoxy-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836527
(2S,3R,4R,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836528

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-3,4-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (2R,3R,4R,5R,6S)-3,4-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one (CID 134836477) is (2R,3R,4R,5R,6S)-3,4-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (2R,3R,4R,5R,6S)-3,4-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (2R,3R,4R,5R,6S)-3,4-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one is O=C1[C@H](COCc2ccccc2)[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N12.
What is the InChIKey of (2R,3R,4R,5R,6S)-3,4-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is ADTSFLVCZVEPAJ-ZQPTVKGJSA-N. The full InChI is InChI=1S/C36H37NO5/c38-36-31(25-39-21-27-13-5-1-6-14-27)33-35(42-24-30-19-11-4-12-20-30)34(41-23-29-17-9-3-10-18-29)32(37(33)36)26-40-22-28-15-7-2-8-16-28/h1-20,31-35H,21-26H2/t31-,32-,33-,34-,35-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-3,4-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
(2R,3R,4R,5R,6S)-3,4-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 563.69 g/mol, XLogP of 5.80, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-3,4-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 134836477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).