[(3S)-1-(2-bromo-4-chlorophenyl)piperidin-3-yl]-methylcarbamic acid

C13H16BrClN2O2 — CID 174212658

IUPAC[(3S)-1-(2-bromo-4-chlorophenyl)piperidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H]1CCCN(c2ccc(Cl)cc2Br)C1
InChIInChI=1S/C13H16BrClN2O2/c1-16(13(18)19)10-3-2-6-17(8-10)12-5-4-9(15)7-11(12)14/h4-5,7,10H,2-3,6,8H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyVVXXVYMHMRFEOB-JTQLQIEISA-N
MW347.64 g/mol
LogP3.68
Rot. Bonds2

About [(3S)-1-(2-bromo-4-chlorophenyl)piperidin-3-yl]-methylcarbamic acid

[(3S)-1-(2-bromo-4-chlorophenyl)piperidin-3-yl]-methylcarbamic acid (PubChem CID 174212658) has the molecular formula C13H16BrClN2O2 and a molecular weight of 347.64 g/mol. Its IUPAC name is [(3S)-1-(2-bromo-4-chlorophenyl)piperidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3S)-1-(2-bromo-4-chlorophenyl)piperidin-3-yl]-methylcarbamic acid
PubChem CID174212658
Molecular FormulaC13H16BrClN2O2
Molecular Weight347.64 g/mol
Exact Mass346.01
IUPAC Name[(3S)-1-(2-bromo-4-chlorophenyl)piperidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H]1CCCN(c2ccc(Cl)cc2Br)C1
InChIInChI=1S/C13H16BrClN2O2/c1-16(13(18)19)10-3-2-6-17(8-10)12-5-4-9(15)7-11(12)14/h4-5,7,10H,2-3,6,8H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyVVXXVYMHMRFEOB-JTQLQIEISA-N
XLogP3.68
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-chlorophenyl)-N-propan-2-ylpiperidin-3-amine
CID 81271882
3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 82801317
5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid
CID 114895868
[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 137377154
5-chloro-2-[3-(dimethylamino)piperidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 77109614
3-bromo-4-[3-(dimethylamino)piperidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 82799919
1-[5-chloro-2-(chloromethyl)phenyl]-N,N-dimethylpiperidin-3-amine
CID 114846746
1-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]-N,N-dimethylpiperidin-3-amine
CID 114852089
1-(2-bromo-4-chlorophenyl)-N-methylpiperidin-4-amine
CID 81280758
4-chloro-2-hydroxy-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 62546983
(1R)-1-[3-chloro-4-[3-(dimethylamino)piperidin-1-yl]phenyl]ethanol
CID 79026265
[(3R)-1-[2-fluoro-4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 142696792

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2-bromo-4-chlorophenyl)piperidin-3-yl]-methylcarbamic acid?
The IUPAC name of [(3S)-1-(2-bromo-4-chlorophenyl)piperidin-3-yl]-methylcarbamic acid (CID 174212658) is [(3S)-1-(2-bromo-4-chlorophenyl)piperidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [(3S)-1-(2-bromo-4-chlorophenyl)piperidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [(3S)-1-(2-bromo-4-chlorophenyl)piperidin-3-yl]-methylcarbamic acid is CN(C(=O)O)[C@H]1CCCN(c2ccc(Cl)cc2Br)C1.
What is the InChIKey of [(3S)-1-(2-bromo-4-chlorophenyl)piperidin-3-yl]-methylcarbamic acid?
The InChIKey is VVXXVYMHMRFEOB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16BrClN2O2/c1-16(13(18)19)10-3-2-6-17(8-10)12-5-4-9(15)7-11(12)14/h4-5,7,10H,2-3,6,8H2,1H3,(H,18,19)/t10-/m0/s1.
What are the key properties of [(3S)-1-(2-bromo-4-chlorophenyl)piperidin-3-yl]-methylcarbamic acid?
[(3S)-1-(2-bromo-4-chlorophenyl)piperidin-3-yl]-methylcarbamic acid has a molecular weight of 347.64 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-bromo-4-chlorophenyl)piperidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 174212658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).