(3S)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide

C14H19BrN2O3 — CID 96530937

IUPAC(3S)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC[C@H](CO)C2)cc1Br
InChIInChI=1S/C14H19BrN2O3/c1-20-13-5-4-11(7-12(13)15)16-14(19)17-6-2-3-10(8-17)9-18/h4-5,7,10,18H,2-3,6,8-9H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyMETIGUBMVOYGGB-JTQLQIEISA-N
MW343.22 g/mol
LogP2.69
Rot. Bonds3

About (3S)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide

(3S)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide (PubChem CID 96530937) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is (3S)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
PubChem CID96530937
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name(3S)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC[C@H](CO)C2)cc1Br
InChIInChI=1S/C14H19BrN2O3/c1-20-13-5-4-11(7-12(13)15)16-14(19)17-6-2-3-10(8-17)9-18/h4-5,7,10,18H,2-3,6,8-9H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyMETIGUBMVOYGGB-JTQLQIEISA-N
XLogP2.69
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 96530938
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 86988216
N-(3-chloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111442952
1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82861069
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 9120034
3-(hydroxymethyl)-N-[3-(1-methoxyethyl)phenyl]piperidine-1-carboxamide
CID 110923971
3-(hydroxymethyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 62372910
N-(4-bromo-3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 71982759
(3-bromo-4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398712
N-(3-bromo-4-methoxyphenyl)cyclopentanecarboxamide
CID 110776805
2-[4-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]phenyl]acetic acid
CID 61200700
3-ethyl-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 47177019

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide (CID 96530937) is (3S)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide is COc1ccc(NC(=O)N2CCC[C@H](CO)C2)cc1Br.
What is the InChIKey of (3S)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide?
The InChIKey is METIGUBMVOYGGB-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-20-13-5-4-11(7-12(13)15)16-14(19)17-6-2-3-10(8-17)9-18/h4-5,7,10,18H,2-3,6,8-9H2,1H3,(H,16,19)/t10-/m0/s1.
What are the key properties of (3S)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide?
(3S)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide has a molecular weight of 343.22 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide is sourced from PubChem (CID 96530937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).