(1S,5R,6R)-3-[2-(4-propoxyphenoxy)ethyl]-3-azabicyclo[3.2.0]heptan-6-ol

C17H25NO3 — CID 137337743

IUPAC(1S,5R,6R)-3-[2-(4-propoxyphenoxy)ethyl]-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCCCOc1ccc(OCCN2C[C@H]3C[C@@H](O)[C@H]3C2)cc1
InChIInChI=1S/C17H25NO3/c1-2-8-20-14-3-5-15(6-4-14)21-9-7-18-11-13-10-17(19)16(13)12-18/h3-6,13,16-17,19H,2,7-12H2,1H3/t13-,16+,17-/m1/s1
InChIKeyYUHGTJVEUZPGRC-XOKHGSTOSA-N
MW291.39 g/mol
LogP2.17
Rot. Bonds7

About (1S,5R,6R)-3-[2-(4-propoxyphenoxy)ethyl]-3-azabicyclo[3.2.0]heptan-6-ol

(1S,5R,6R)-3-[2-(4-propoxyphenoxy)ethyl]-3-azabicyclo[3.2.0]heptan-6-ol (PubChem CID 137337743) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (1S,5R,6R)-3-[2-(4-propoxyphenoxy)ethyl]-3-azabicyclo[3.2.0]heptan-6-ol.

Molecular Properties

Compound Name(1S,5R,6R)-3-[2-(4-propoxyphenoxy)ethyl]-3-azabicyclo[3.2.0]heptan-6-ol
PubChem CID137337743
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(1S,5R,6R)-3-[2-(4-propoxyphenoxy)ethyl]-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCCCOc1ccc(OCCN2C[C@H]3C[C@@H](O)[C@H]3C2)cc1
InChIInChI=1S/C17H25NO3/c1-2-8-20-14-3-5-15(6-4-14)21-9-7-18-11-13-10-17(19)16(13)12-18/h3-6,13,16-17,19H,2,7-12H2,1H3/t13-,16+,17-/m1/s1
InChIKeyYUHGTJVEUZPGRC-XOKHGSTOSA-N
XLogP2.17
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5R,6R)-3-[2-(4-propoxyphenoxy)ethyl]-3-azabicyclo[3.2.0]heptan-6-ol with MolForge

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Related Compounds

[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-(4-propoxyphenyl)methanone
CID 137339953
4-methyl-1-[2-(4-propoxyphenoxy)ethyl]pyrrolidin-3-amine
CID 103576883
(3S)-1-[2-(4-propoxyphenoxy)ethyl]piperidin-3-ol
CID 107225998
1-[2-(4-propoxyphenoxy)ethyl]piperidin-4-amine
CID 43556436
(3S)-3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperazine
CID 104977061
1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633
1-[2-[4-(methoxymethoxy)phenoxy]ethyl]azetidin-3-ol
CID 15575129
(3S)-3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine
CID 2182296
1-[2-(4-chlorophenoxy)ethyl]azetidin-3-ol
CID 63091463
1-[2-(4-propoxyphenoxy)ethyl]piperidine-4-carboxylic acid
CID 119908222
[1-[2-(4-propoxyphenoxy)ethyl]pyrrolidin-3-yl]methanamine
CID 62063950
(3aR,5R,6R,7aS)-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 176503410

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-[2-(4-propoxyphenoxy)ethyl]-3-azabicyclo[3.2.0]heptan-6-ol?
The IUPAC name of (1S,5R,6R)-3-[2-(4-propoxyphenoxy)ethyl]-3-azabicyclo[3.2.0]heptan-6-ol (CID 137337743) is (1S,5R,6R)-3-[2-(4-propoxyphenoxy)ethyl]-3-azabicyclo[3.2.0]heptan-6-ol.
What is the SMILES notation for (1S,5R,6R)-3-[2-(4-propoxyphenoxy)ethyl]-3-azabicyclo[3.2.0]heptan-6-ol?
The canonical SMILES for (1S,5R,6R)-3-[2-(4-propoxyphenoxy)ethyl]-3-azabicyclo[3.2.0]heptan-6-ol is CCCOc1ccc(OCCN2C[C@H]3C[C@@H](O)[C@H]3C2)cc1.
What is the InChIKey of (1S,5R,6R)-3-[2-(4-propoxyphenoxy)ethyl]-3-azabicyclo[3.2.0]heptan-6-ol?
The InChIKey is YUHGTJVEUZPGRC-XOKHGSTOSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-8-20-14-3-5-15(6-4-14)21-9-7-18-11-13-10-17(19)16(13)12-18/h3-6,13,16-17,19H,2,7-12H2,1H3/t13-,16+,17-/m1/s1.
What are the key properties of (1S,5R,6R)-3-[2-(4-propoxyphenoxy)ethyl]-3-azabicyclo[3.2.0]heptan-6-ol?
(1S,5R,6R)-3-[2-(4-propoxyphenoxy)ethyl]-3-azabicyclo[3.2.0]heptan-6-ol has a molecular weight of 291.39 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-[2-(4-propoxyphenoxy)ethyl]-3-azabicyclo[3.2.0]heptan-6-ol is sourced from PubChem (CID 137337743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).