N-[[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl]-2-methylbenzamide

C20H28N2O4 — CID 56892516

IUPACN-[[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC[C@@H]1CCN(C(=O)C2(O)CCCC2)C[C@H]1O
InChIInChI=1S/C20H28N2O4/c1-14-6-2-3-7-16(14)18(24)21-12-15-8-11-22(13-17(15)23)19(25)20(26)9-4-5-10-20/h2-3,6-7,15,17,23,26H,4-5,8-13H2,1H3,(H,21,24)/t15-,17+/m0/s1
InChIKeyRGRBVXRERHDLJA-DOTOQJQBSA-N
MW360.45 g/mol
LogP1.24
Rot. Bonds4

About N-[[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl]-2-methylbenzamide

N-[[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl]-2-methylbenzamide (PubChem CID 56892516) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is N-[[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl]-2-methylbenzamide
PubChem CID56892516
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC NameN-[[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC[C@@H]1CCN(C(=O)C2(O)CCCC2)C[C@H]1O
InChIInChI=1S/C20H28N2O4/c1-14-6-2-3-7-16(14)18(24)21-12-15-8-11-22(13-17(15)23)19(25)20(26)9-4-5-10-20/h2-3,6-7,15,17,23,26H,4-5,8-13H2,1H3,(H,21,24)/t15-,17+/m0/s1
InChIKeyRGRBVXRERHDLJA-DOTOQJQBSA-N
XLogP1.24
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,2-N-bis[(2R)-1-hydroxybutan-2-yl]benzene-1,2-dicarboxamide
CID 57328060
(S)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)benzamide
CID 76902885
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 76902886
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(4-hydroxypiperidine-1-carbonyl)benzamide
CID 132058255
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-[4-(hydroxymethyl)piperidine-1-carbonyl]benzamide
CID 132058377
2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide
CID 11912310
(3'R*,4'R*)-1'-(2-methylbenzoyl)-1,4'-bipiperidine-3',4-diol
CID 26394591
4-[[[1-(2-Hydroxypropyl)piperidin-4-yl]methylamino]methyl]benzamide
CID 53555331
N-{[(3S*,4S*)-3-hydroxy-1-(pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl}-2-methylbenzamide
CID 56896364
1-N,2-N-bis[(2S)-1-hydroxybutan-2-yl]benzene-1,2-dicarboxamide
CID 57328260
N-{3-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-oxopropyl}-4-fluorobenzamide
CID 70711527
[(3R*,4R*)-1-(2-ethylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70748966

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl]-2-methylbenzamide (CID 56892516) is N-[[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl]-2-methylbenzamide is Cc1ccccc1C(=O)NC[C@@H]1CCN(C(=O)C2(O)CCCC2)C[C@H]1O.
What is the InChIKey of N-[[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl]-2-methylbenzamide?
The InChIKey is RGRBVXRERHDLJA-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-14-6-2-3-7-16(14)18(24)21-12-15-8-11-22(13-17(15)23)19(25)20(26)9-4-5-10-20/h2-3,6-7,15,17,23,26H,4-5,8-13H2,1H3,(H,21,24)/t15-,17+/m0/s1.
What are the key properties of N-[[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl]-2-methylbenzamide?
N-[[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl]-2-methylbenzamide has a molecular weight of 360.45 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 56892516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).