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

C18H26N2O3 — CID 25338162

IUPAC(1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@H]1[C@H](NCc2ccccc2)[C@H]2CO[C@H](O2)[C@@H]1N1CCCCC1
InChIInChI=1S/C18H26N2O3/c21-17-15(19-11-13-7-3-1-4-8-13)14-12-22-18(23-14)16(17)20-9-5-2-6-10-20/h1,3-4,7-8,14-19,21H,2,5-6,9-12H2/t14-,15-,16-,17+,18-/m1/s1
InChIKeyWPKGTWHCOCLZLQ-HSFUPAIVSA-N
MW318.42 g/mol
LogP1.12
Rot. Bonds4

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

(1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 25338162) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID25338162
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@H]1[C@H](NCc2ccccc2)[C@H]2CO[C@H](O2)[C@@H]1N1CCCCC1
InChIInChI=1S/C18H26N2O3/c21-17-15(19-11-13-7-3-1-4-8-13)14-12-22-18(23-14)16(17)20-9-5-2-6-10-20/h1,3-4,7-8,14-19,21H,2,5-6,9-12H2/t14-,15-,16-,17+,18-/m1/s1
InChIKeyWPKGTWHCOCLZLQ-HSFUPAIVSA-N
XLogP1.12
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S,3S,4R,5R)-2-[(4-methoxyphenyl)methylamino]-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338224
(1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338230
4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577207
(1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163181781
(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
(1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338182
1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 162797093
(1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163148833
(1S,2S,3S,4R,5R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 45360555
4-(4-benzylpiperidin-1-yl)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419449
(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314470
2-(benzylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419426

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 25338162) is (1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-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]1N1CCCCC1.
What is the InChIKey of (1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is WPKGTWHCOCLZLQ-HSFUPAIVSA-N. The full InChI is InChI=1S/C18H26N2O3/c21-17-15(19-11-13-7-3-1-4-8-13)14-12-22-18(23-14)16(17)20-9-5-2-6-10-20/h1,3-4,7-8,14-19,21H,2,5-6,9-12H2/t14-,15-,16-,17+,18-/m1/s1.
What are the key properties of (1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 318.42 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 25338162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).