(3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide

C14H19BrN2O3 — CID 783278

IUPAC(3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1cc(CN2CCC[C@H](C(N)=O)C2)cc(Br)c1O
InChIInChI=1S/C14H19BrN2O3/c1-20-12-6-9(5-11(15)13(12)18)7-17-4-2-3-10(8-17)14(16)19/h5-6,10,18H,2-4,7-8H2,1H3,(H2,16,19)/t10-/m0/s1
InChIKeySAOACJYSGBXJPC-JTQLQIEISA-N
MW343.22 g/mol
LogP1.86
Rot. Bonds4

About (3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide

(3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 783278) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is (3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide
PubChem CID783278
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name(3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1cc(CN2CCC[C@H](C(N)=O)C2)cc(Br)c1O
InChIInChI=1S/C14H19BrN2O3/c1-20-12-6-9(5-11(15)13(12)18)7-17-4-2-3-10(8-17)14(16)19/h5-6,10,18H,2-4,7-8H2,1H3,(H2,16,19)/t10-/m0/s1
InChIKeySAOACJYSGBXJPC-JTQLQIEISA-N
XLogP1.86
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65053978
2-bromo-4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methoxyphenol
CID 30842642
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2-bromo-6-methoxyphenol
CID 82964358
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 65056254
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-bromo-6-methoxyphenol
CID 82983196
1-[(4-methoxy-3-methylphenyl)methyl]piperidine-3-carboxamide
CID 6456310
[1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 651427
(3R)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 27267231
ethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 7444843
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 82956689
4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-bromo-6-methoxyphenol
CID 114960179
2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol
CID 110022595

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide (CID 783278) is (3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide is COc1cc(CN2CCC[C@H](C(N)=O)C2)cc(Br)c1O.
What is the InChIKey of (3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is SAOACJYSGBXJPC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-20-12-6-9(5-11(15)13(12)18)7-17-4-2-3-10(8-17)14(16)19/h5-6,10,18H,2-4,7-8H2,1H3,(H2,16,19)/t10-/m0/s1.
What are the key properties of (3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 343.22 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 783278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).