(3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione

C21H24N2O3 — CID 155533576

IUPAC(3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIInChI=1S/C21H24N2O3/c1-14(2)19-21(25)22-18(20(24)23-19)12-15-8-10-17(11-9-15)26-13-16-6-4-3-5-7-16/h3-11,14,18-19H,12-13H2,1-2H3,(H,22,25)(H,23,24)/t18-,19+/m1/s1
InChIKeyKOTFNQQYSJQUKY-MOPGFXCFSA-N
MW352.43 g/mol
LogP2.45
Rot. Bonds6

About (3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione

(3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 155533576) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
PubChem CID155533576
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIInChI=1S/C21H24N2O3/c1-14(2)19-21(25)22-18(20(24)23-19)12-15-8-10-17(11-9-15)26-13-16-6-4-3-5-7-16/h3-11,14,18-19H,12-13H2,1-2H3,(H,22,25)(H,23,24)/t18-,19+/m1/s1
InChIKeyKOTFNQQYSJQUKY-MOPGFXCFSA-N
XLogP2.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,6R)-3-benzyl-6-[(4-phenylmethoxyphenyl)methyl]piperazine-2,5-dione
CID 155535405
(3R,6R)-3-methyl-6-[(4-phenylmethoxyphenyl)methyl]piperazine-2,5-dione
CID 155546623
(3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 52949314
(3R,6R,9R,12R,15S,18S,21R,24R,27S,30R)-3,18-dibenzyl-6,12,15,21,27,30-hexakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 45483926
(3R,6R,9R,12S,15S)-3-benzyl-6,12-bis(2-methylpropyl)-15-(phenylmethoxymethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 45482602
(3S,6S,9S,12S)-3-benzyl-12-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-9-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 44571997
3-benzyl-6-butan-2-ylpiperazine-2,5-dione
CID 14278866
(3R,6S,9S,12S,15R)-3,6-dibenzyl-12-(cyclohexylmethyl)-9-(phenylmethoxymethyl)-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 52943010
(3S,6S,9S,12S)-3-benzyl-12-[(4-methoxyphenyl)methyl]-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone
CID 102532086
3-benzyl-6-[(5-phenylmethoxy-2-pyridinyl)methyl]piperazine-2,5-dione
CID 58981828
(3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 101086473
methyl (2S,5S)-6-oxo-5-[(4-phenylmethoxyphenyl)methyl]piperazine-2-carboxylate
CID 13057035

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of (3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione (CID 155533576) is (3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for (3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for (3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione is CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O.
What is the InChIKey of (3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is KOTFNQQYSJQUKY-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14(2)19-21(25)22-18(20(24)23-19)12-15-8-10-17(11-9-15)26-13-16-6-4-3-5-7-16/h3-11,14,18-19H,12-13H2,1-2H3,(H,22,25)(H,23,24)/t18-,19+/m1/s1.
What are the key properties of (3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione?
(3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 352.43 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 155533576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).