[(3S,5R)-1-(3-bromo-5-fluoro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamic acid

C12H15BrFN3O2 — CID 170318961

IUPAC[(3S,5R)-1-(3-bromo-5-fluoro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamic acid
SMILESC[C@@H]1C[C@H](NC(=O)O)CN(c2c(F)cncc2Br)C1
InChIInChI=1S/C12H15BrFN3O2/c1-7-2-8(16-12(18)19)6-17(5-7)11-9(13)3-15-4-10(11)14/h3-4,7-8,16H,2,5-6H2,1H3,(H,18,19)/t7-,8+/m1/s1
InChIKeyJHWLMKHWJNPDSD-SFYZADRCSA-N
MW332.17 g/mol
LogP2.47
Rot. Bonds2

About [(3S,5R)-1-(3-bromo-5-fluoro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamic acid

[(3S,5R)-1-(3-bromo-5-fluoro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamic acid (PubChem CID 170318961) has the molecular formula C12H15BrFN3O2 and a molecular weight of 332.17 g/mol. Its IUPAC name is [(3S,5R)-1-(3-bromo-5-fluoro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,5R)-1-(3-bromo-5-fluoro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamic acid
PubChem CID170318961
Molecular FormulaC12H15BrFN3O2
Molecular Weight332.17 g/mol
Exact Mass331.03
IUPAC Name[(3S,5R)-1-(3-bromo-5-fluoro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamic acid
SMILESC[C@@H]1C[C@H](NC(=O)O)CN(c2c(F)cncc2Br)C1
InChIInChI=1S/C12H15BrFN3O2/c1-7-2-8(16-12(18)19)6-17(5-7)11-9(13)3-15-4-10(11)14/h3-4,7-8,16H,2,5-6H2,1H3,(H,18,19)/t7-,8+/m1/s1
InChIKeyJHWLMKHWJNPDSD-SFYZADRCSA-N
XLogP2.47
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3-Amino-4-pyridinyl)-5-(fluoromethyl)piperidin-3-yl]carbamic acid
CID 67345706
[1-(3-Amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
CID 67500004
1-(5-Bromo-3-fluoro-2-pyridinyl)ethylcarbamic acid
CID 68453427
[(1R)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]carbamic acid
CID 68519911
tert-Butyl (3-bromo-5-fluoropyridin-4-yl)carbamate
CID 73553742
[(3S,5R)-1-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
CID 90279679
[(3R,5S)-1-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
CID 90279851
8-(3-Bromo-5-fluoro-4-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 118408026
[(3S,5R)-1-(3-amino-2-fluoro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamic acid
CID 124089494
[(3S,5R)-1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamic acid
CID 124089665
(3-amino-2-fluoro-4-pyridinyl)-[(3S,5R)-5-methylpiperidin-3-yl]carbamic acid
CID 124110347
(3R,4S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylic acid
CID 134325334

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-1-(3-bromo-5-fluoro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamic acid?
The IUPAC name of [(3S,5R)-1-(3-bromo-5-fluoro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamic acid (CID 170318961) is [(3S,5R)-1-(3-bromo-5-fluoro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,5R)-1-(3-bromo-5-fluoro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamic acid?
The canonical SMILES for [(3S,5R)-1-(3-bromo-5-fluoro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamic acid is C[C@@H]1C[C@H](NC(=O)O)CN(c2c(F)cncc2Br)C1.
What is the InChIKey of [(3S,5R)-1-(3-bromo-5-fluoro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamic acid?
The InChIKey is JHWLMKHWJNPDSD-SFYZADRCSA-N. The full InChI is InChI=1S/C12H15BrFN3O2/c1-7-2-8(16-12(18)19)6-17(5-7)11-9(13)3-15-4-10(11)14/h3-4,7-8,16H,2,5-6H2,1H3,(H,18,19)/t7-,8+/m1/s1.
What are the key properties of [(3S,5R)-1-(3-bromo-5-fluoro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamic acid?
[(3S,5R)-1-(3-bromo-5-fluoro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamic acid has a molecular weight of 332.17 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-1-(3-bromo-5-fluoro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamic acid is sourced from PubChem (CID 170318961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).