methyl 4-[(3aS,6aR)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate

C22H35N3O4 — CID 125247875

IUPACmethyl 4-[(3aS,6aR)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC2(CC1)CC[C@@]1(C(=O)N3CCCC3)CN(C)C[C@H]21
InChIInChI=1S/C22H35N3O4/c1-23-15-17-21(7-8-22(17,16-23)20(28)25-11-3-4-12-25)9-13-24(14-10-21)18(26)5-6-19(27)29-2/h17H,3-16H2,1-2H3/t17-,22-/m1/s1
InChIKeyOILUOQXXUSFDGG-VGOFRKELSA-N
MW405.54 g/mol
LogP1.51
Rot. Bonds4

About methyl 4-[(3aS,6aR)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate

methyl 4-[(3aS,6aR)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate (PubChem CID 125247875) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is methyl 4-[(3aS,6aR)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(3aS,6aR)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate
PubChem CID125247875
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Namemethyl 4-[(3aS,6aR)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC2(CC1)CC[C@@]1(C(=O)N3CCCC3)CN(C)C[C@H]21
InChIInChI=1S/C22H35N3O4/c1-23-15-17-21(7-8-22(17,16-23)20(28)25-11-3-4-12-25)9-13-24(14-10-21)18(26)5-6-19(27)29-2/h17H,3-16H2,1-2H3/t17-,22-/m1/s1
InChIKeyOILUOQXXUSFDGG-VGOFRKELSA-N
XLogP1.51
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(3aS,6aR)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate with MolForge

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Related Compounds

[(3aS,6aS)-2-methyl-1'-(oxan-4-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone
CID 97385109
1-[(3aR,6aR)-2-ethyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]ethanone
CID 124798994
methyl 4-[(3aS,6aS)-2-ethyl-3a-(methylcarbamoyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid
CID 155851696
(3aS,6aS)-1'-(cyclopropanecarbonyl)-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 155871020
methyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110796986
1-[(3aS,6aS)-1'-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone
CID 97360312
(3aR,6aR)-1'-[2-(4-methoxyphenyl)acetyl]-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 124801417
(3aR,6aR)-2-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-carboxamide
CID 125231691
methyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate
CID 94020551
methyl 4-(3,4-dimethylpiperazin-1-yl)-4-oxobutanoate
CID 110707573
(3aS,6aS)-1'-(2-methoxyacetyl)-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439292
[(3aS,6aS)-2-ethyl-1'-(furan-3-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone
CID 97385111

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aS,6aR)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[(3aS,6aR)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate (CID 125247875) is methyl 4-[(3aS,6aR)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(3aS,6aR)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(3aS,6aR)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC2(CC1)CC[C@@]1(C(=O)N3CCCC3)CN(C)C[C@H]21.
What is the InChIKey of methyl 4-[(3aS,6aR)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate?
The InChIKey is OILUOQXXUSFDGG-VGOFRKELSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-23-15-17-21(7-8-22(17,16-23)20(28)25-11-3-4-12-25)9-13-24(14-10-21)18(26)5-6-19(27)29-2/h17H,3-16H2,1-2H3/t17-,22-/m1/s1.
What are the key properties of methyl 4-[(3aS,6aR)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate?
methyl 4-[(3aS,6aR)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate has a molecular weight of 405.54 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3aS,6aR)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate is sourced from PubChem (CID 125247875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).