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

C22H33N3O3 — CID 118302831

IUPAC[(3R)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(C(=O)N2CC[C@@H](O)C2)CC1
InChIInChI=1S/C22H33N3O3/c1-28-16-22(15-23-20-13-19(20)17-5-3-2-4-6-17)8-11-24(12-9-22)21(27)25-10-7-18(26)14-25/h2-6,18-20,23,26H,7-16H2,1H3/t18-,19?,20-/m1/s1
InChIKeyCKKZDFCEIRWAGI-YSSMNDQQSA-N
MW387.52 g/mol
LogP2.05
Rot. Bonds6

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

[(3R)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 118302831) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is [(3R)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone
PubChem CID118302831
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name[(3R)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(C(=O)N2CC[C@@H](O)C2)CC1
InChIInChI=1S/C22H33N3O3/c1-28-16-22(15-23-20-13-19(20)17-5-3-2-4-6-17)8-11-24(12-9-22)21(27)25-10-7-18(26)14-25/h2-6,18-20,23,26H,7-16H2,1H3/t18-,19?,20-/m1/s1
InChIKeyCKKZDFCEIRWAGI-YSSMNDQQSA-N
XLogP2.05
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.05
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
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 112 1-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}piperidin-4-ol
CID 118302847
US9670210, Example 111 1-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}azetidin-3-ol
CID 118302860
US10300051, Example 49
CID 118302908
1-[1-(2-Methoxyethyl)pyrrolidin-3-yl]-3-[(1-phenylcyclopropyl)methyl]urea
CID 72008300
(2S,3R)-2-benzyl-N-cyclopropyl-3-hydroxypyrrolidine-1-carboxamide
CID 97408589

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone (CID 118302831) is [(3R)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(3R)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [(3R)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone is COCC1(CN[C@@H]2CC2c2ccccc2)CCN(C(=O)N2CC[C@@H](O)C2)CC1.
What is the InChIKey of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is CKKZDFCEIRWAGI-YSSMNDQQSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-28-16-22(15-23-20-13-19(20)17-5-3-2-4-6-17)8-11-24(12-9-22)21(27)25-10-7-18(26)14-25/h2-6,18-20,23,26H,7-16H2,1H3/t18-,19?,20-/m1/s1.
What are the key properties of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone?
[(3R)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 387.52 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 118302831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).