(1S,3R,4S,5R)-4-hydroxy-3-phenyl-6-propan-2-yl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one

C14H17NO3 — CID 139192787

IUPAC(1S,3R,4S,5R)-4-hydroxy-3-phenyl-6-propan-2-yl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one
SMILESCC(C)N1C(=O)[C@H]2O[C@H](c3ccccc3)[C@@H](O)[C@H]21
InChIInChI=1S/C14H17NO3/c1-8(2)15-10-11(16)12(18-13(10)14(15)17)9-6-4-3-5-7-9/h3-8,10-13,16H,1-2H3/t10-,11+,12-,13+/m1/s1
InChIKeyCUSQQRFTORVHRT-XQHKEYJVSA-N
MW247.29 g/mol
LogP1.11
Rot. Bonds2

About (1S,3R,4S,5R)-4-hydroxy-3-phenyl-6-propan-2-yl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one

(1S,3R,4S,5R)-4-hydroxy-3-phenyl-6-propan-2-yl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one (PubChem CID 139192787) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (1S,3R,4S,5R)-4-hydroxy-3-phenyl-6-propan-2-yl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(1S,3R,4S,5R)-4-hydroxy-3-phenyl-6-propan-2-yl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one
PubChem CID139192787
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(1S,3R,4S,5R)-4-hydroxy-3-phenyl-6-propan-2-yl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one
SMILESCC(C)N1C(=O)[C@H]2O[C@H](c3ccccc3)[C@@H](O)[C@H]21
InChIInChI=1S/C14H17NO3/c1-8(2)15-10-11(16)12(18-13(10)14(15)17)9-6-4-3-5-7-9/h3-8,10-13,16H,1-2H3/t10-,11+,12-,13+/m1/s1
InChIKeyCUSQQRFTORVHRT-XQHKEYJVSA-N
XLogP1.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
(3R,4S)-1-benzyl-4-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-phenylmethoxyazetidin-2-one
CID 10949462
(1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one
CID 15470883
(1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one
CID 102308769
(2S,3S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836586
(2S,3S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836587
3-Hydroxy-4-[hydroxy(phenyl)methyl]-6-methoxy-2,2,4-trimethyl-1-azabicyclo[3.2.0]heptan-7-one
CID 134867080
(5R,6S)-3-hydroxy-4-[hydroxy(phenyl)methyl]-6-methoxy-2,2,4-trimethyl-1-azabicyclo[3.2.0]heptan-7-one
CID 135009194
(3R,4S)-1-but-3-enyl-4-[(1R)-1-hydroxybut-3-enyl]-3-phenylmethoxyazetidin-2-one
CID 10662044
benzyl (2R,3R)-2,3-dihydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoate
CID 15870064
benzyl (2S,3S)-2,3-dihydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoate
CID 15870065
benzyl (2R,3S)-2,3-dihydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoate
CID 15870067

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5R)-4-hydroxy-3-phenyl-6-propan-2-yl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (1S,3R,4S,5R)-4-hydroxy-3-phenyl-6-propan-2-yl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one (CID 139192787) is (1S,3R,4S,5R)-4-hydroxy-3-phenyl-6-propan-2-yl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (1S,3R,4S,5R)-4-hydroxy-3-phenyl-6-propan-2-yl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (1S,3R,4S,5R)-4-hydroxy-3-phenyl-6-propan-2-yl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one is CC(C)N1C(=O)[C@H]2O[C@H](c3ccccc3)[C@@H](O)[C@H]21.
What is the InChIKey of (1S,3R,4S,5R)-4-hydroxy-3-phenyl-6-propan-2-yl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is CUSQQRFTORVHRT-XQHKEYJVSA-N. The full InChI is InChI=1S/C14H17NO3/c1-8(2)15-10-11(16)12(18-13(10)14(15)17)9-6-4-3-5-7-9/h3-8,10-13,16H,1-2H3/t10-,11+,12-,13+/m1/s1.
What are the key properties of (1S,3R,4S,5R)-4-hydroxy-3-phenyl-6-propan-2-yl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one?
(1S,3R,4S,5R)-4-hydroxy-3-phenyl-6-propan-2-yl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 247.29 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5R)-4-hydroxy-3-phenyl-6-propan-2-yl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 139192787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).