(1R,5R)-7,7-diethyl-5-(hydroxymethyl)-N-propyl-6-oxabicyclo[3.2.1]octane-1-carboxamide

C32H58N2O6 — CID 139145403

IUPAC(1R,5R)-7,7-diethyl-5-(hydroxymethyl)-N-propyl-6-oxabicyclo[3.2.1]octane-1-carboxamide
SMILESCCCNC(=O)[C@]12CCC[C@](CO)(C1)OC2(CC)CC.CCCNC(=O)[C@]12CCC[C@](CO)(C1)OC2(CC)CC
InChIInChI=1S/2C16H29NO3/c2*1-4-10-17-13(19)15-9-7-8-14(11-15,12-18)20-16(15,5-2)6-3/h2*18H,4-12H2,1-3H3,(H,17,19)/t2*14-,15+/m11/s1
InChIKeyQYORYYZNXKMAJB-ZOWGANQTSA-N
MW566.82 g/mol
LogP4.79
Rot. Bonds12

About (1R,5R)-7,7-diethyl-5-(hydroxymethyl)-N-propyl-6-oxabicyclo[3.2.1]octane-1-carboxamide

(1R,5R)-7,7-diethyl-5-(hydroxymethyl)-N-propyl-6-oxabicyclo[3.2.1]octane-1-carboxamide (PubChem CID 139145403) has the molecular formula C32H58N2O6 and a molecular weight of 566.82 g/mol. Its IUPAC name is (1R,5R)-7,7-diethyl-5-(hydroxymethyl)-N-propyl-6-oxabicyclo[3.2.1]octane-1-carboxamide.

Molecular Properties

Compound Name(1R,5R)-7,7-diethyl-5-(hydroxymethyl)-N-propyl-6-oxabicyclo[3.2.1]octane-1-carboxamide
PubChem CID139145403
Molecular FormulaC32H58N2O6
Molecular Weight566.82 g/mol
Exact Mass566.43
IUPAC Name(1R,5R)-7,7-diethyl-5-(hydroxymethyl)-N-propyl-6-oxabicyclo[3.2.1]octane-1-carboxamide
SMILESCCCNC(=O)[C@]12CCC[C@](CO)(C1)OC2(CC)CC.CCCNC(=O)[C@]12CCC[C@](CO)(C1)OC2(CC)CC
InChIInChI=1S/2C16H29NO3/c2*1-4-10-17-13(19)15-9-7-8-14(11-15,12-18)20-16(15,5-2)6-3/h2*18H,4-12H2,1-3H3,(H,17,19)/t2*14-,15+/m11/s1
InChIKeyQYORYYZNXKMAJB-ZOWGANQTSA-N
XLogP4.79
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.82
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,5R)-7,7-diethyl-5-(hydroxymethyl)-N-propyl-6-oxabicyclo[3.2.1]octane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hydroxymethyl-7,7,N-trimethyl-6-oxabicyclo(3.2.1)octane-1-carboxamide
CID 139060377
5-(hydroxymethyl)-N,7,7-trimethyl-6-oxabicyclo[3.2.1]octane-1-carboxamide
CID 91048162
Methylamide of the 7,7-dimethyl-5-hydroxymethyl-6-oxabicyclo[3.2.1]-1-carboxylic acid [1a]
CID 139145393
Methylamide of 7,7-diethyl-5-hydroxymethyl-6-oxa-bicyclo[3.2.1]-1-carboxylic acid [1e]
CID 139145397
Ethylamide of 7,7-diethyl-5-hydroxymethyl-6-oxa-bicyclo[3.2.1]-1-carboxylic acid [1f]
CID 139145400
Methylamide of 7,7-dipropyl-5-hydroxymethyl-6-oxa-bicyclo[3.2.1]-1-carboxylic acid [1i]
CID 139145406
Ethylamide of 7,7-dipropyl-5-hydroxymethyl-6-oxa-bicyclo[3.2.1]-1-carboxylic acid [1j]
CID 139145409
Ethylamide of 7,7-dicyclopropyl-5-hydroxymethyl-6-oxa-bicyclo[3.2.1]-1-carboxylic acid [1n]
CID 139145410
N-ethyl-5-(hydroxymethyl)-7,7-dimethyl-6-oxabicyclo[3.2.1]octane-1-carboxamide
CID 102085541
5-(hydroxymethyl)-7,7-dimethyl-N-propyl-6-oxabicyclo[3.2.1]octane-1-carboxamide
CID 102085542
7,7-diethyl-5-(hydroxymethyl)-N-methyl-6-oxabicyclo[3.2.1]octane-1-carboxamide
CID 102085544
N,7,7-triethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxamide
CID 102085545

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-7,7-diethyl-5-(hydroxymethyl)-N-propyl-6-oxabicyclo[3.2.1]octane-1-carboxamide?
The IUPAC name of (1R,5R)-7,7-diethyl-5-(hydroxymethyl)-N-propyl-6-oxabicyclo[3.2.1]octane-1-carboxamide (CID 139145403) is (1R,5R)-7,7-diethyl-5-(hydroxymethyl)-N-propyl-6-oxabicyclo[3.2.1]octane-1-carboxamide.
What is the SMILES notation for (1R,5R)-7,7-diethyl-5-(hydroxymethyl)-N-propyl-6-oxabicyclo[3.2.1]octane-1-carboxamide?
The canonical SMILES for (1R,5R)-7,7-diethyl-5-(hydroxymethyl)-N-propyl-6-oxabicyclo[3.2.1]octane-1-carboxamide is CCCNC(=O)[C@]12CCC[C@](CO)(C1)OC2(CC)CC.CCCNC(=O)[C@]12CCC[C@](CO)(C1)OC2(CC)CC.
What is the InChIKey of (1R,5R)-7,7-diethyl-5-(hydroxymethyl)-N-propyl-6-oxabicyclo[3.2.1]octane-1-carboxamide?
The InChIKey is QYORYYZNXKMAJB-ZOWGANQTSA-N. The full InChI is InChI=1S/2C16H29NO3/c2*1-4-10-17-13(19)15-9-7-8-14(11-15,12-18)20-16(15,5-2)6-3/h2*18H,4-12H2,1-3H3,(H,17,19)/t2*14-,15+/m11/s1.
What are the key properties of (1R,5R)-7,7-diethyl-5-(hydroxymethyl)-N-propyl-6-oxabicyclo[3.2.1]octane-1-carboxamide?
(1R,5R)-7,7-diethyl-5-(hydroxymethyl)-N-propyl-6-oxabicyclo[3.2.1]octane-1-carboxamide has a molecular weight of 566.82 g/mol, XLogP of 4.79, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-7,7-diethyl-5-(hydroxymethyl)-N-propyl-6-oxabicyclo[3.2.1]octane-1-carboxamide is sourced from PubChem (CID 139145403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).