(1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol

C19H21NO4 — CID 163148833

IUPAC(1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@H]1[C@@H](NCc2ccccc2)[C@@H]2CO[C@H](O2)[C@@H]1Oc1ccccc1
InChIInChI=1S/C19H21NO4/c21-17-16(20-11-13-7-3-1-4-8-13)15-12-22-19(24-15)18(17)23-14-9-5-2-6-10-14/h1-10,15-21H,11-12H2/t15-,16-,17-,18+,19+/m0/s1
InChIKeyMPFUNEMVFUIVSS-LTFXXXRZSA-N
MW327.38 g/mol
LogP1.71
Rot. Bonds5

About (1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 163148833) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID163148833
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@H]1[C@@H](NCc2ccccc2)[C@@H]2CO[C@H](O2)[C@@H]1Oc1ccccc1
InChIInChI=1S/C19H21NO4/c21-17-16(20-11-13-7-3-1-4-8-13)15-12-22-19(24-15)18(17)23-14-9-5-2-6-10-14/h1-10,15-21H,11-12H2/t15-,16-,17-,18+,19+/m0/s1
InChIKeyMPFUNEMVFUIVSS-LTFXXXRZSA-N
XLogP1.71
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

4-phenoxy-2-(pyridin-2-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577184
4-phenoxy-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419409
2-(benzylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419426
(1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338162
(1S,2S,3S,4R,5R)-2-amino-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314319
(1S,2S,3S,4R,5R)-2-[(4-methoxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314377
2-[(3-methoxyphenyl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163056822
2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577193
4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577207
4-(diethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419476
(1S,2S,3S,4R,5R)-2-[(4-methoxyphenyl)methylamino]-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338224
(1R,2S,3S,4S,5R)-4-(4-phenylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163051413

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 163148833) is (1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol is O[C@H]1[C@@H](NCc2ccccc2)[C@@H]2CO[C@H](O2)[C@@H]1Oc1ccccc1.
What is the InChIKey of (1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is MPFUNEMVFUIVSS-LTFXXXRZSA-N. The full InChI is InChI=1S/C19H21NO4/c21-17-16(20-11-13-7-3-1-4-8-13)15-12-22-19(24-15)18(17)23-14-9-5-2-6-10-14/h1-10,15-21H,11-12H2/t15-,16-,17-,18+,19+/m0/s1.
What are the key properties of (1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 327.38 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 163148833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).