4-(4-methylphenyl)-2-[(3S)-1-methylpyrrolidin-3-yl]piperazine-1-carboxylic acid;(3S)-1-methylpyrrolidin-3-ol

C22H36N4O3 — CID 68796053

IUPAC4-(4-methylphenyl)-2-[(3S)-1-methylpyrrolidin-3-yl]piperazine-1-carboxylic acid;(3S)-1-methylpyrrolidin-3-ol
SMILESCN1CC[C@H](O)C1.Cc1ccc(N2CCN(C(=O)O)C([C@H]3CCN(C)C3)C2)cc1
InChIInChI=1S/C17H25N3O2.C5H11NO/c1-13-3-5-15(6-4-13)19-9-10-20(17(21)22)16(12-19)14-7-8-18(2)11-14;1-6-3-2-5(7)4-6/h3-6,14,16H,7-12H2,1-2H3,(H,21,22);5,7H,2-4H2,1H3/t14-,16?;5-/m00/s1
InChIKeyNTRSCVHIMGHADY-AYNANWRMSA-N
MW404.56 g/mol
LogP1.80
Rot. Bonds2

About 4-(4-methylphenyl)-2-[(3S)-1-methylpyrrolidin-3-yl]piperazine-1-carboxylic acid;(3S)-1-methylpyrrolidin-3-ol

4-(4-methylphenyl)-2-[(3S)-1-methylpyrrolidin-3-yl]piperazine-1-carboxylic acid;(3S)-1-methylpyrrolidin-3-ol (PubChem CID 68796053) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-[(3S)-1-methylpyrrolidin-3-yl]piperazine-1-carboxylic acid;(3S)-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-[(3S)-1-methylpyrrolidin-3-yl]piperazine-1-carboxylic acid;(3S)-1-methylpyrrolidin-3-ol
PubChem CID68796053
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name4-(4-methylphenyl)-2-[(3S)-1-methylpyrrolidin-3-yl]piperazine-1-carboxylic acid;(3S)-1-methylpyrrolidin-3-ol
SMILESCN1CC[C@H](O)C1.Cc1ccc(N2CCN(C(=O)O)C([C@H]3CCN(C)C3)C2)cc1
InChIInChI=1S/C17H25N3O2.C5H11NO/c1-13-3-5-15(6-4-13)19-9-10-20(17(21)22)16(12-19)14-7-8-18(2)11-14;1-6-3-2-5(7)4-6/h3-6,14,16H,7-12H2,1-2H3,(H,21,22);5,7H,2-4H2,1H3/t14-,16?;5-/m00/s1
InChIKeyNTRSCVHIMGHADY-AYNANWRMSA-N
XLogP1.80
TPSA70.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-[(3S)-1-methylpyrrolidin-3-yl]piperazine-1-carboxylic acid;(3S)-1-methylpyrrolidin-3-ol?
The IUPAC name of 4-(4-methylphenyl)-2-[(3S)-1-methylpyrrolidin-3-yl]piperazine-1-carboxylic acid;(3S)-1-methylpyrrolidin-3-ol (CID 68796053) is 4-(4-methylphenyl)-2-[(3S)-1-methylpyrrolidin-3-yl]piperazine-1-carboxylic acid;(3S)-1-methylpyrrolidin-3-ol.
What is the SMILES notation for 4-(4-methylphenyl)-2-[(3S)-1-methylpyrrolidin-3-yl]piperazine-1-carboxylic acid;(3S)-1-methylpyrrolidin-3-ol?
The canonical SMILES for 4-(4-methylphenyl)-2-[(3S)-1-methylpyrrolidin-3-yl]piperazine-1-carboxylic acid;(3S)-1-methylpyrrolidin-3-ol is CN1CC[C@H](O)C1.Cc1ccc(N2CCN(C(=O)O)C([C@H]3CCN(C)C3)C2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-[(3S)-1-methylpyrrolidin-3-yl]piperazine-1-carboxylic acid;(3S)-1-methylpyrrolidin-3-ol?
The InChIKey is NTRSCVHIMGHADY-AYNANWRMSA-N. The full InChI is InChI=1S/C17H25N3O2.C5H11NO/c1-13-3-5-15(6-4-13)19-9-10-20(17(21)22)16(12-19)14-7-8-18(2)11-14;1-6-3-2-5(7)4-6/h3-6,14,16H,7-12H2,1-2H3,(H,21,22);5,7H,2-4H2,1H3/t14-,16?;5-/m00/s1.
What are the key properties of 4-(4-methylphenyl)-2-[(3S)-1-methylpyrrolidin-3-yl]piperazine-1-carboxylic acid;(3S)-1-methylpyrrolidin-3-ol?
4-(4-methylphenyl)-2-[(3S)-1-methylpyrrolidin-3-yl]piperazine-1-carboxylic acid;(3S)-1-methylpyrrolidin-3-ol has a molecular weight of 404.56 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-[(3S)-1-methylpyrrolidin-3-yl]piperazine-1-carboxylic acid;(3S)-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 68796053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).