(3aR,6aS)-1'-(5-methylfuran-2-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one

C21H31N3O3 — CID 131681097

IUPAC(3aR,6aS)-1'-(5-methylfuran-2-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
SMILESCCCC(C)N1C[C@H]2C(=O)NC3(CCN(C(=O)c4ccc(C)o4)CC3)[C@H]2C1
InChIInChI=1S/C21H31N3O3/c1-4-5-14(2)24-12-16-17(13-24)21(22-19(16)25)8-10-23(11-9-21)20(26)18-7-6-15(3)27-18/h6-7,14,16-17H,4-5,8-13H2,1-3H3,(H,22,25)/t14?,16-,17+/m1/s1
InChIKeyYWPGBQVWGNSNAW-XMKPYSNPSA-N
MW373.50 g/mol
LogP2.43
Rot. Bonds4

About (3aR,6aS)-1'-(5-methylfuran-2-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one

(3aR,6aS)-1'-(5-methylfuran-2-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one (PubChem CID 131681097) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is (3aR,6aS)-1'-(5-methylfuran-2-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name(3aR,6aS)-1'-(5-methylfuran-2-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
PubChem CID131681097
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name(3aR,6aS)-1'-(5-methylfuran-2-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
SMILESCCCC(C)N1C[C@H]2C(=O)NC3(CCN(C(=O)c4ccc(C)o4)CC3)[C@H]2C1
InChIInChI=1S/C21H31N3O3/c1-4-5-14(2)24-12-16-17(13-24)21(22-19(16)25)8-10-23(11-9-21)20(26)18-7-6-15(3)27-18/h6-7,14,16-17H,4-5,8-13H2,1-3H3,(H,22,25)/t14?,16-,17+/m1/s1
InChIKeyYWPGBQVWGNSNAW-XMKPYSNPSA-N
XLogP2.43
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-1'-(5-methylfuran-2-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one with MolForge

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Related Compounds

(3aR,6aS)-1'-(2-methyl-1,3-thiazole-4-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155866178
(3aR,6aS)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155864867
8-(5-methylfuran-2-carbonyl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one
CID 131657887
(4R)-8-(5-methylfuran-2-carbonyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 97384121
2-ethyl-8-(5-methylfuran-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 155870146
(3aR,6aS)-5-(2-methylpropyl)-1'-(thiophene-2-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155867251
[3-(bromomethyl)azetidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 130531455
(3aR,6aS)-1'-[2-(2-chlorophenyl)acetyl]-5-(2-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 131679519
(3aR,6aS)-N,N-dimethyl-1'-(2-methylpropanoyl)-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-5-carboxamide
CID 125216031
2-[1-(5-methylfuran-2-carbonyl)azetidin-3-yl]acetic acid
CID 64605801
3-amino-1-(5-methylfuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323265
9-(5-methylfuran-2-carbonyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 131653156

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1'-(5-methylfuran-2-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
The IUPAC name of (3aR,6aS)-1'-(5-methylfuran-2-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one (CID 131681097) is (3aR,6aS)-1'-(5-methylfuran-2-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one.
What is the SMILES notation for (3aR,6aS)-1'-(5-methylfuran-2-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
The canonical SMILES for (3aR,6aS)-1'-(5-methylfuran-2-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one is CCCC(C)N1C[C@H]2C(=O)NC3(CCN(C(=O)c4ccc(C)o4)CC3)[C@H]2C1.
What is the InChIKey of (3aR,6aS)-1'-(5-methylfuran-2-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
The InChIKey is YWPGBQVWGNSNAW-XMKPYSNPSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-4-5-14(2)24-12-16-17(13-24)21(22-19(16)25)8-10-23(11-9-21)20(26)18-7-6-15(3)27-18/h6-7,14,16-17H,4-5,8-13H2,1-3H3,(H,22,25)/t14?,16-,17+/m1/s1.
What are the key properties of (3aR,6aS)-1'-(5-methylfuran-2-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
(3aR,6aS)-1'-(5-methylfuran-2-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one has a molecular weight of 373.50 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1'-(5-methylfuran-2-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one is sourced from PubChem (CID 131681097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).