methyl 4-[[(2R,4R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-4-yl]oxymethyl]benzoate

C25H30N2O4 — CID 90081429

IUPACmethyl 4-[[(2R,4R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-4-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CO[C@@H]2CCN[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)C2)cc1
InChIInChI=1S/C25H30N2O4/c1-30-25(29)19-11-9-17(10-12-19)16-31-20-13-14-26-23(15-20)24(28)27-22-8-4-6-18-5-2-3-7-21(18)22/h2-3,5,7,9-12,20,22-23,26H,4,6,8,13-16H2,1H3,(H,27,28)/t20-,22-,23-/m1/s1
InChIKeyLNDBUMPPPATJTJ-YMPZKCBVSA-N
MW422.53 g/mol
LogP3.30
Rot. Bonds6

About methyl 4-[[(2R,4R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-4-yl]oxymethyl]benzoate

methyl 4-[[(2R,4R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-4-yl]oxymethyl]benzoate (PubChem CID 90081429) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl 4-[[(2R,4R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-4-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R,4R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-4-yl]oxymethyl]benzoate
PubChem CID90081429
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Namemethyl 4-[[(2R,4R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-4-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CO[C@@H]2CCN[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)C2)cc1
InChIInChI=1S/C25H30N2O4/c1-30-25(29)19-11-9-17(10-12-19)16-31-20-13-14-26-23(15-20)24(28)27-22-8-4-6-18-5-2-3-7-21(18)22/h2-3,5,7,9-12,20,22-23,26H,4,6,8,13-16H2,1H3,(H,27,28)/t20-,22-,23-/m1/s1
InChIKeyLNDBUMPPPATJTJ-YMPZKCBVSA-N
XLogP3.30
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 59415524
4-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 43652030
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide
CID 141153564
(2R,4R)-4-hydroxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 124670344
methyl 4-[[(3S)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]carbamoyl]benzoate
CID 118504485
benzyl N-[2-oxo-2-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]ethyl]carbamate
CID 89451479
(2S)-4-benzyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
CID 70975232
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-ethylbenzoate
CID 2606918
N-(2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxamide
CID 42885854
4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]oxymethyl]benzoic acid
CID 118129111
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 89451614
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 75064302

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R,4R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-4-yl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[(2R,4R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-4-yl]oxymethyl]benzoate (CID 90081429) is methyl 4-[[(2R,4R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-4-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(2R,4R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-4-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(2R,4R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-4-yl]oxymethyl]benzoate is COC(=O)c1ccc(CO[C@@H]2CCN[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)C2)cc1.
What is the InChIKey of methyl 4-[[(2R,4R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-4-yl]oxymethyl]benzoate?
The InChIKey is LNDBUMPPPATJTJ-YMPZKCBVSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-30-25(29)19-11-9-17(10-12-19)16-31-20-13-14-26-23(15-20)24(28)27-22-8-4-6-18-5-2-3-7-21(18)22/h2-3,5,7,9-12,20,22-23,26H,4,6,8,13-16H2,1H3,(H,27,28)/t20-,22-,23-/m1/s1.
What are the key properties of methyl 4-[[(2R,4R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-4-yl]oxymethyl]benzoate?
methyl 4-[[(2R,4R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-4-yl]oxymethyl]benzoate has a molecular weight of 422.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R,4R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-4-yl]oxymethyl]benzoate is sourced from PubChem (CID 90081429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).