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

C23H27NO4 — CID 134836586

IUPAC(2S,3S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
SMILESC[C@@H](O)[C@@H]1C(=O)N2[C@@H]1C[C@H](OCc1ccccc1)[C@@H]2COCc1ccccc1
InChIInChI=1S/C23H27NO4/c1-16(25)22-19-12-21(28-14-18-10-6-3-7-11-18)20(24(19)23(22)26)15-27-13-17-8-4-2-5-9-17/h2-11,16,19-22,25H,12-15H2,1H3/t16-,19-,20+,21+,22+/m1/s1
InChIKeyCDTJVEOVWDFZGY-PJYFRALDSA-N
MW381.47 g/mol
LogP2.77
Rot. Bonds8

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

(2S,3S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 134836586) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (2S,3S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(2S,3S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID134836586
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(2S,3S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
SMILESC[C@@H](O)[C@@H]1C(=O)N2[C@@H]1C[C@H](OCc1ccccc1)[C@@H]2COCc1ccccc1
InChIInChI=1S/C23H27NO4/c1-16(25)22-19-12-21(28-14-18-10-6-3-7-11-18)20(24(19)23(22)26)15-27-13-17-8-4-2-5-9-17/h2-11,16,19-22,25H,12-15H2,1H3/t16-,19-,20+,21+,22+/m1/s1
InChIKeyCDTJVEOVWDFZGY-PJYFRALDSA-N
XLogP2.77
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
(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)-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
(4R)-4-benzyl-3-[(2R)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 46944438
(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,4R,5S,6S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyheptane-1,3-dione
CID 132557259
(4R)-4-benzyl-3-[(2R,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxyoctanoyl]-1,3-oxazolidin-2-one
CID 134831532
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (2S,3S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one (CID 134836586) is (2S,3S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (2S,3S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (2S,3S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one is C[C@@H](O)[C@@H]1C(=O)N2[C@@H]1C[C@H](OCc1ccccc1)[C@@H]2COCc1ccccc1.
What is the InChIKey of (2S,3S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is CDTJVEOVWDFZGY-PJYFRALDSA-N. The full InChI is InChI=1S/C23H27NO4/c1-16(25)22-19-12-21(28-14-18-10-6-3-7-11-18)20(24(19)23(22)26)15-27-13-17-8-4-2-5-9-17/h2-11,16,19-22,25H,12-15H2,1H3/t16-,19-,20+,21+,22+/m1/s1.
What are the key properties of (2S,3S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
(2S,3S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 381.47 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 134836586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).