(2S)-1-(2-methylpropyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]piperidine-2-carboxamide

C21H33N3O — CID 124824586

IUPAC(2S)-1-(2-methylpropyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]piperidine-2-carboxamide
SMILESCC(C)CN1CCCC[C@H]1C(=O)NC[C@H]1CCN(c2ccccc2)C1
InChIInChI=1S/C21H33N3O/c1-17(2)15-24-12-7-6-10-20(24)21(25)22-14-18-11-13-23(16-18)19-8-4-3-5-9-19/h3-5,8-9,17-18,20H,6-7,10-16H2,1-2H3,(H,22,25)/t18-,20+/m1/s1
InChIKeyQUXMEOPLYQNOGA-QUCCMNQESA-N
MW343.51 g/mol
LogP3.14
Rot. Bonds6

About (2S)-1-(2-methylpropyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]piperidine-2-carboxamide

(2S)-1-(2-methylpropyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]piperidine-2-carboxamide (PubChem CID 124824586) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is (2S)-1-(2-methylpropyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-methylpropyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]piperidine-2-carboxamide
PubChem CID124824586
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name(2S)-1-(2-methylpropyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]piperidine-2-carboxamide
SMILESCC(C)CN1CCCC[C@H]1C(=O)NC[C@H]1CCN(c2ccccc2)C1
InChIInChI=1S/C21H33N3O/c1-17(2)15-24-12-7-6-10-20(24)21(25)22-14-18-11-13-23(16-18)19-8-4-3-5-9-19/h3-5,8-9,17-18,20H,6-7,10-16H2,1-2H3,(H,22,25)/t18-,20+/m1/s1
InChIKeyQUXMEOPLYQNOGA-QUCCMNQESA-N
XLogP3.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylpropyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-2-carboxamide
CID 51125431
(2S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide
CID 94670236
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-propan-2-ylpyrrolidin-1-yl]acetamide
CID 95143982
(1S)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 98672750
1-N,1-N-dimethyl-4-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1,4-dicarboxamide
CID 55701826
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758
(2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide
CID 94166556
2-methylsulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 51082052
N-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119854923
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 95290703
2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 56502136
N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]acetamide
CID 97082676

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methylpropyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-methylpropyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]piperidine-2-carboxamide (CID 124824586) is (2S)-1-(2-methylpropyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-methylpropyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-methylpropyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]piperidine-2-carboxamide is CC(C)CN1CCCC[C@H]1C(=O)NC[C@H]1CCN(c2ccccc2)C1.
What is the InChIKey of (2S)-1-(2-methylpropyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]piperidine-2-carboxamide?
The InChIKey is QUXMEOPLYQNOGA-QUCCMNQESA-N. The full InChI is InChI=1S/C21H33N3O/c1-17(2)15-24-12-7-6-10-20(24)21(25)22-14-18-11-13-23(16-18)19-8-4-3-5-9-19/h3-5,8-9,17-18,20H,6-7,10-16H2,1-2H3,(H,22,25)/t18-,20+/m1/s1.
What are the key properties of (2S)-1-(2-methylpropyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]piperidine-2-carboxamide?
(2S)-1-(2-methylpropyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]piperidine-2-carboxamide has a molecular weight of 343.51 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methylpropyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]piperidine-2-carboxamide is sourced from PubChem (CID 124824586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).