2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide

C18H26N2O3 — CID 154812017

IUPAC2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(CN1C[C@@H]2CCOC[C@]2(CO)C1)NCCc1ccccc1
InChIInChI=1S/C18H26N2O3/c21-13-18-12-20(10-16(18)7-9-23-14-18)11-17(22)19-8-6-15-4-2-1-3-5-15/h1-5,16,21H,6-14H2,(H,19,22)/t16-,18+/m0/s1
InChIKeySUZBFFPOMOXVDS-FUHWJXTLSA-N
MW318.42 g/mol
LogP0.68
Rot. Bonds6

About 2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide

2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide (PubChem CID 154812017) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide
PubChem CID154812017
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(CN1C[C@@H]2CCOC[C@]2(CO)C1)NCCc1ccccc1
InChIInChI=1S/C18H26N2O3/c21-13-18-12-20(10-16(18)7-9-23-14-18)11-17(22)19-8-6-15-4-2-1-3-5-15/h1-5,16,21H,6-14H2,(H,19,22)/t16-,18+/m0/s1
InChIKeySUZBFFPOMOXVDS-FUHWJXTLSA-N
XLogP0.68
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide with MolForge

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Related Compounds

(3aR,7aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811679
(3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811809
2-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 137343109
[(3aS,7aR)-2-[(4-butylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154812109
(3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138808830
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 30653596
2-(4-formylpiperidin-1-yl)-N-(2-phenylethyl)acetamide
CID 62656271
2-(2,6-dimethylmorpholin-4-yl)-N-(2-phenylethyl)acetamide;oxalic acid
CID 16807058
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 62063230
2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 133127289
[(3aS,7aR)-2-[(3-prop-2-enoxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811422
2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-phenylethyl)acetamide
CID 97476286

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide (CID 154812017) is 2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide is O=C(CN1C[C@@H]2CCOC[C@]2(CO)C1)NCCc1ccccc1.
What is the InChIKey of 2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is SUZBFFPOMOXVDS-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H26N2O3/c21-13-18-12-20(10-16(18)7-9-23-14-18)11-17(22)19-8-6-15-4-2-1-3-5-15/h1-5,16,21H,6-14H2,(H,19,22)/t16-,18+/m0/s1.
What are the key properties of 2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide?
2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 318.42 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 154812017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).