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

C26H31NO5 — CID 134836529

IUPAC(2S,3S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1(C)OC[C@@H]([C@@H]2C(=O)N3[C@@H]2C[C@H](OCc2ccccc2)[C@@H]3COCc2ccccc2)O1
InChIInChI=1S/C26H31NO5/c1-26(2)31-17-23(32-26)24-20-13-22(30-15-19-11-7-4-8-12-19)21(27(20)25(24)28)16-29-14-18-9-5-3-6-10-18/h3-12,20-24H,13-17H2,1-2H3/t20-,21+,22+,23+,24-/m1/s1
InChIKeyKUHLETBLZVBMNG-LYCSZFELSA-N
MW437.54 g/mol
LogP3.54
Rot. Bonds8

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

(2S,3S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 134836529) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2S,3S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(2S,3S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID134836529
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name(2S,3S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1(C)OC[C@@H]([C@@H]2C(=O)N3[C@@H]2C[C@H](OCc2ccccc2)[C@@H]3COCc2ccccc2)O1
InChIInChI=1S/C26H31NO5/c1-26(2)31-17-23(32-26)24-20-13-22(30-15-19-11-7-4-8-12-19)21(27(20)25(24)28)16-29-14-18-9-5-3-6-10-18/h3-12,20-24H,13-17H2,1-2H3/t20-,21+,22+,23+,24-/m1/s1
InChIKeyKUHLETBLZVBMNG-LYCSZFELSA-N
XLogP3.54
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one
CID 90180936
(2S,3S,5R,6R)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836475
(5S,6R,7S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
CID 102308623
(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
(2R,3R,4R,5R,6S)-3,4-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836477

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (2S,3S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one (CID 134836529) is (2S,3S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (2S,3S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (2S,3S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one is CC1(C)OC[C@@H]([C@@H]2C(=O)N3[C@@H]2C[C@H](OCc2ccccc2)[C@@H]3COCc2ccccc2)O1.
What is the InChIKey of (2S,3S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is KUHLETBLZVBMNG-LYCSZFELSA-N. The full InChI is InChI=1S/C26H31NO5/c1-26(2)31-17-23(32-26)24-20-13-22(30-15-19-11-7-4-8-12-19)21(27(20)25(24)28)16-29-14-18-9-5-3-6-10-18/h3-12,20-24H,13-17H2,1-2H3/t20-,21+,22+,23+,24-/m1/s1.
What are the key properties of (2S,3S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
(2S,3S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 437.54 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 134836529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).