[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone

C22H32N2O3 — CID 72929922

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
SMILESO=C(N1C[C@@H](CN2CCC(CO)CC2)[C@@H](CO)C1)C1(c2ccccc2)CC1
InChIInChI=1S/C22H32N2O3/c25-15-17-6-10-23(11-7-17)12-18-13-24(14-19(18)16-26)21(27)22(8-9-22)20-4-2-1-3-5-20/h1-5,17-19,25-26H,6-16H2/t18-,19-/m1/s1
InChIKeySZGKHUUBBRHWCV-RTBURBONSA-N
MW372.51 g/mol
LogP1.49
Rot. Bonds6

About [(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone (PubChem CID 72929922) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
PubChem CID72929922
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
SMILESO=C(N1C[C@@H](CN2CCC(CO)CC2)[C@@H](CO)C1)C1(c2ccccc2)CC1
InChIInChI=1S/C22H32N2O3/c25-15-17-6-10-23(11-7-17)12-18-13-24(14-19(18)16-26)21(27)22(8-9-22)20-4-2-1-3-5-20/h1-5,17-19,25-26H,6-16H2/t18-,19-/m1/s1
InChIKeySZGKHUUBBRHWCV-RTBURBONSA-N
XLogP1.49
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 133129071
(1-phenylcyclopropyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 71929478
N-[(3S,4R)-4-(hydroxymethyl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]acetamide
CID 110202588
[4-(aminomethyl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone;hydrochloride
CID 166001503
(4-amino-3-ethylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 81457070
[1-(4-chlorophenyl)cyclopropyl]-[(3S,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone
CID 66662384
[(3S,4S)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-quinolin-3-ylmethanone
CID 133139281
[(3S)-3-aminopyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone;hydrochloride
CID 119934201
(3-chloropyrrolidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 63394917
[(3R)-3-hydroxypyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 66262419
6-[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 72886174
[(3S)-1-(4-phenylpiperidine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 125167123

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone (CID 72929922) is [(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone is O=C(N1C[C@@H](CN2CCC(CO)CC2)[C@@H](CO)C1)C1(c2ccccc2)CC1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
The InChIKey is SZGKHUUBBRHWCV-RTBURBONSA-N. The full InChI is InChI=1S/C22H32N2O3/c25-15-17-6-10-23(11-7-17)12-18-13-24(14-19(18)16-26)21(27)22(8-9-22)20-4-2-1-3-5-20/h1-5,17-19,25-26H,6-16H2/t18-,19-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone has a molecular weight of 372.51 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone is sourced from PubChem (CID 72929922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).