(3-hydroxyazetidin-1-yl)-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone

C21H31N3O3 — CID 118302860

IUPAC(3-hydroxyazetidin-1-yl)-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(C(=O)N2CC(O)C2)CC1
InChIInChI=1S/C21H31N3O3/c1-27-15-21(14-22-19-11-18(19)16-5-3-2-4-6-16)7-9-23(10-8-21)20(26)24-12-17(25)13-24/h2-6,17-19,22,25H,7-15H2,1H3/t18?,19-/m1/s1
InChIKeyVSNYMMTZRZKBMV-MUMRKEEXSA-N
MW373.50 g/mol
LogP1.66
Rot. Bonds6

About (3-hydroxyazetidin-1-yl)-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone

(3-hydroxyazetidin-1-yl)-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 118302860) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-hydroxyazetidin-1-yl)-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone
PubChem CID118302860
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name(3-hydroxyazetidin-1-yl)-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(C(=O)N2CC(O)C2)CC1
InChIInChI=1S/C21H31N3O3/c1-27-15-21(14-22-19-11-18(19)16-5-3-2-4-6-16)7-9-23(10-8-21)20(26)24-12-17(25)13-24/h2-6,17-19,22,25H,7-15H2,1H3/t18?,19-/m1/s1
InChIKeyVSNYMMTZRZKBMV-MUMRKEEXSA-N
XLogP1.66
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6R)-6-(1-hydroxyethyl)-1-[(1-phenylcyclopropyl)methyl]piperazine-2,3-dione
CID 16745889
US9670210, Example 15 N-({1-[(3-Methoxypiperidin-1-yl)carbonyl]azetidin-3-yl}methyl)-trans-2-phenylcyclopropanamine
CID 118290900
US9994546, Example 89
CID 118297862
US9670210, Example 109 (3R)-1-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}piperidin-3-ol
CID 118302753
US9670210, Example 110 (3S)-1-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}piperidin-3-ol
CID 118302754
US9670210, Example 43 (1R,2S) inverted question markN-({4-(methoxymethyl)-1-[(4-methylpiperazin-1-yl)carbonyl]piperidin-4-yl}methyl)-2-phenylcyclopropanamine
CID 118302764
US9670210, Example 61 (3S)-1-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}pyrrolidin-3-ol
CID 118302782
US9670210, Example 113 (1R,2S) inverted question markN-({4-(methoxymethyl)-1-[(4-methoxypiperidin-1-yl)carbonyl]piperidin-4-yl}methyl)-2-phenylcyclopropanamine
CID 118302789
US9670210, Example 60 (3R)-1-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}pyrrolidin-3-ol
CID 118302831
US9670210, Example 112 1-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}piperidin-4-ol
CID 118302847
US10300051, Example 49
CID 118302908
4-[(2S,3S)-3-methoxy-1-propan-2-ylazetidin-2-yl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 124077543

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyazetidin-1-yl)-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-hydroxyazetidin-1-yl)-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone (CID 118302860) is (3-hydroxyazetidin-1-yl)-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-hydroxyazetidin-1-yl)-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-hydroxyazetidin-1-yl)-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone is COCC1(CN[C@@H]2CC2c2ccccc2)CCN(C(=O)N2CC(O)C2)CC1.
What is the InChIKey of (3-hydroxyazetidin-1-yl)-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is VSNYMMTZRZKBMV-MUMRKEEXSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-27-15-21(14-22-19-11-18(19)16-5-3-2-4-6-16)7-9-23(10-8-21)20(26)24-12-17(25)13-24/h2-6,17-19,22,25H,7-15H2,1H3/t18?,19-/m1/s1.
What are the key properties of (3-hydroxyazetidin-1-yl)-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone?
(3-hydroxyazetidin-1-yl)-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 373.50 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyazetidin-1-yl)-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 118302860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).