methyl 2-[[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate

C21H32N2O5 — CID 3626863

IUPACmethyl 2-[[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C1CCN(Cc2ccc(O)c(OC)c2)CC1
InChIInChI=1S/C21H32N2O5/c1-14(2)11-17(21(26)28-4)22-20(25)16-7-9-23(10-8-16)13-15-5-6-18(24)19(12-15)27-3/h5-6,12,14,16-17,24H,7-11,13H2,1-4H3,(H,22,25)
InChIKeySXFWAKFPRYWQCA-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.32
Rot. Bonds8

About methyl 2-[[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate

methyl 2-[[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate (PubChem CID 3626863) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl 2-[[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate
PubChem CID3626863
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Namemethyl 2-[[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C1CCN(Cc2ccc(O)c(OC)c2)CC1
InChIInChI=1S/C21H32N2O5/c1-14(2)11-17(21(26)28-4)22-20(25)16-7-9-23(10-8-16)13-15-5-6-18(24)19(12-15)27-3/h5-6,12,14,16-17,24H,7-11,13H2,1-4H3,(H,22,25)
InChIKeySXFWAKFPRYWQCA-UHFFFAOYSA-N
XLogP2.32
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate
CID 4661436
1-[(4-hydroxy-3-methoxyphenyl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
CID 26321068
2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenol
CID 82974482
(4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 1096570
2,6-dimethylheptan-4-yl 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52935557
N-cyclopentyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 3645638
2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 65062599
1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 5180016
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-(1-phenylethyl)piperidine-4-carboxamide
CID 3914392
3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 65054045
1-[(4-chlorophenyl)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 133161823
1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-[3-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
CID 167387723

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate (CID 3626863) is methyl 2-[[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)C1CCN(Cc2ccc(O)c(OC)c2)CC1.
What is the InChIKey of methyl 2-[[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate?
The InChIKey is SXFWAKFPRYWQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-14(2)11-17(21(26)28-4)22-20(25)16-7-9-23(10-8-16)13-15-5-6-18(24)19(12-15)27-3/h5-6,12,14,16-17,24H,7-11,13H2,1-4H3,(H,22,25).
What are the key properties of methyl 2-[[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate?
methyl 2-[[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate has a molecular weight of 392.50 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 3626863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).