[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]piperidin-1-yl]-phenylmethanone

C20H28N2O3 — CID 137337654

IUPAC[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(N2C[C@@H]3COCC[C@]3(CO)C2)CC1
InChIInChI=1S/C20H28N2O3/c23-15-20-8-11-25-13-17(20)12-22(14-20)18-6-9-21(10-7-18)19(24)16-4-2-1-3-5-16/h1-5,17-18,23H,6-15H2/t17-,20-/m1/s1
InChIKeyCZRSZZMAQZYLJH-YLJYHZDGSA-N
MW344.45 g/mol
LogP1.62
Rot. Bonds3

About [4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]piperidin-1-yl]-phenylmethanone

[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]piperidin-1-yl]-phenylmethanone (PubChem CID 137337654) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is [4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]piperidin-1-yl]-phenylmethanone
PubChem CID137337654
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(N2C[C@@H]3COCC[C@]3(CO)C2)CC1
InChIInChI=1S/C20H28N2O3/c23-15-20-8-11-25-13-17(20)12-22(14-20)18-6-9-21(10-7-18)19(24)16-4-2-1-3-5-16/h1-5,17-18,23H,6-15H2/t17-,20-/m1/s1
InChIKeyCZRSZZMAQZYLJH-YLJYHZDGSA-N
XLogP1.62
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]piperidin-1-yl]-phenylmethanone with MolForge

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Related Compounds

(3aR,7aR)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337940
(3aR,6aR)-5-(1-benzoylpiperidin-4-yl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133118738
(3aS,6aS)-5-(1-benzoylpiperidin-4-yl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72902868
[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-[(2-fluorophenyl)methoxy]phenyl]methanone
CID 137344750
[(3aR,6aS)-5-[1-(2-phenylethyl)piperidin-4-yl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methanol
CID 162632832
1-[4-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)piperidin-1-yl]ethanone
CID 162790586
[(3aR,7aR)-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137338769
(1'-cyclobutylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-8-yl)-phenylmethanone
CID 163022736
1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-indol-1-ylethanone
CID 137345766
[5-(cyclopropylmethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-phenylmethanone
CID 131658496
[(3R)-3-[[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 124740652
[(3aS,7aR)-2-[1-(2-chlorophenyl)piperidin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811741

Frequently Asked Questions

What is the IUPAC name of [4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]piperidin-1-yl]-phenylmethanone (CID 137337654) is [4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]piperidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCC(N2C[C@@H]3COCC[C@]3(CO)C2)CC1.
What is the InChIKey of [4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]piperidin-1-yl]-phenylmethanone?
The InChIKey is CZRSZZMAQZYLJH-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-15-20-8-11-25-13-17(20)12-22(14-20)18-6-9-21(10-7-18)19(24)16-4-2-1-3-5-16/h1-5,17-18,23H,6-15H2/t17-,20-/m1/s1.
What are the key properties of [4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]piperidin-1-yl]-phenylmethanone?
[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]piperidin-1-yl]-phenylmethanone has a molecular weight of 344.45 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 137337654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).