(2R,4S)-4-hydroxy-N-[(3S)-1-(4-methylphenyl)piperidin-3-yl]pyrrolidine-2-carboxamide

C17H25N3O2 — CID 125138833

IUPAC(2R,4S)-4-hydroxy-N-[(3S)-1-(4-methylphenyl)piperidin-3-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(N2CCC[C@H](NC(=O)[C@H]3C[C@H](O)CN3)C2)cc1
InChIInChI=1S/C17H25N3O2/c1-12-4-6-14(7-5-12)20-8-2-3-13(11-20)19-17(22)16-9-15(21)10-18-16/h4-7,13,15-16,18,21H,2-3,8-11H2,1H3,(H,19,22)/t13-,15-,16+/m0/s1
InChIKeyHPMFPUKJICAGTG-CWRNSKLLSA-N
MW303.41 g/mol
LogP0.80
Rot. Bonds3

About (2R,4S)-4-hydroxy-N-[(3S)-1-(4-methylphenyl)piperidin-3-yl]pyrrolidine-2-carboxamide

(2R,4S)-4-hydroxy-N-[(3S)-1-(4-methylphenyl)piperidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 125138833) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (2R,4S)-4-hydroxy-N-[(3S)-1-(4-methylphenyl)piperidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-hydroxy-N-[(3S)-1-(4-methylphenyl)piperidin-3-yl]pyrrolidine-2-carboxamide
PubChem CID125138833
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(2R,4S)-4-hydroxy-N-[(3S)-1-(4-methylphenyl)piperidin-3-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(N2CCC[C@H](NC(=O)[C@H]3C[C@H](O)CN3)C2)cc1
InChIInChI=1S/C17H25N3O2/c1-12-4-6-14(7-5-12)20-8-2-3-13(11-20)19-17(22)16-9-15(21)10-18-16/h4-7,13,15-16,18,21H,2-3,8-11H2,1H3,(H,19,22)/t13-,15-,16+/m0/s1
InChIKeyHPMFPUKJICAGTG-CWRNSKLLSA-N
XLogP0.80
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2R,4S)-4-hydroxy-N-[(3S)-1-(4-methylphenyl)piperidin-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-4-hydroxy-N-[(3S)-1-(4-methylphenyl)piperidin-3-yl]pyrrolidine-2-carboxamide (CID 125138833) is (2R,4S)-4-hydroxy-N-[(3S)-1-(4-methylphenyl)piperidin-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-hydroxy-N-[(3S)-1-(4-methylphenyl)piperidin-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-4-hydroxy-N-[(3S)-1-(4-methylphenyl)piperidin-3-yl]pyrrolidine-2-carboxamide is Cc1ccc(N2CCC[C@H](NC(=O)[C@H]3C[C@H](O)CN3)C2)cc1.
What is the InChIKey of (2R,4S)-4-hydroxy-N-[(3S)-1-(4-methylphenyl)piperidin-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is HPMFPUKJICAGTG-CWRNSKLLSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-12-4-6-14(7-5-12)20-8-2-3-13(11-20)19-17(22)16-9-15(21)10-18-16/h4-7,13,15-16,18,21H,2-3,8-11H2,1H3,(H,19,22)/t13-,15-,16+/m0/s1.
What are the key properties of (2R,4S)-4-hydroxy-N-[(3S)-1-(4-methylphenyl)piperidin-3-yl]pyrrolidine-2-carboxamide?
(2R,4S)-4-hydroxy-N-[(3S)-1-(4-methylphenyl)piperidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-hydroxy-N-[(3S)-1-(4-methylphenyl)piperidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 125138833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).