(2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-1-propan-2-yl-2H-pyridin-3-yl]-2-hydroxyacetic acid

C19H31BrN2O3 — CID 150241794

IUPAC(2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-1-propan-2-yl-2H-pyridin-3-yl]-2-hydroxyacetic acid
SMILESCC1=C(Br)C(N2CCC(C)(C)CC2)=C([C@H](O)C(=O)O)C(C)N1C(C)C
InChIInChI=1S/C19H31BrN2O3/c1-11(2)22-12(3)14(17(23)18(24)25)16(15(20)13(22)4)21-9-7-19(5,6)8-10-21/h11-12,17,23H,7-10H2,1-6H3,(H,24,25)/t12?,17-/m0/s1
InChIKeyFXRJSHRQZBRIFQ-TYJDENFWSA-N
MW415.37 g/mol
LogP3.55
Rot. Bonds4

About (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-1-propan-2-yl-2H-pyridin-3-yl]-2-hydroxyacetic acid

(2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-1-propan-2-yl-2H-pyridin-3-yl]-2-hydroxyacetic acid (PubChem CID 150241794) has the molecular formula C19H31BrN2O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-1-propan-2-yl-2H-pyridin-3-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-1-propan-2-yl-2H-pyridin-3-yl]-2-hydroxyacetic acid
PubChem CID150241794
Molecular FormulaC19H31BrN2O3
Molecular Weight415.37 g/mol
Exact Mass414.15
IUPAC Name(2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-1-propan-2-yl-2H-pyridin-3-yl]-2-hydroxyacetic acid
SMILESCC1=C(Br)C(N2CCC(C)(C)CC2)=C([C@H](O)C(=O)O)C(C)N1C(C)C
InChIInChI=1S/C19H31BrN2O3/c1-11(2)22-12(3)14(17(23)18(24)25)16(15(20)13(22)4)21-9-7-19(5,6)8-10-21/h11-12,17,23H,7-10H2,1-6H3,(H,24,25)/t12?,17-/m0/s1
InChIKeyFXRJSHRQZBRIFQ-TYJDENFWSA-N
XLogP3.55
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-1-propan-2-yl-2H-pyridin-3-yl]-2-hydroxyacetic acid?
The IUPAC name of (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-1-propan-2-yl-2H-pyridin-3-yl]-2-hydroxyacetic acid (CID 150241794) is (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-1-propan-2-yl-2H-pyridin-3-yl]-2-hydroxyacetic acid.
What is the SMILES notation for (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-1-propan-2-yl-2H-pyridin-3-yl]-2-hydroxyacetic acid?
The canonical SMILES for (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-1-propan-2-yl-2H-pyridin-3-yl]-2-hydroxyacetic acid is CC1=C(Br)C(N2CCC(C)(C)CC2)=C([C@H](O)C(=O)O)C(C)N1C(C)C.
What is the InChIKey of (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-1-propan-2-yl-2H-pyridin-3-yl]-2-hydroxyacetic acid?
The InChIKey is FXRJSHRQZBRIFQ-TYJDENFWSA-N. The full InChI is InChI=1S/C19H31BrN2O3/c1-11(2)22-12(3)14(17(23)18(24)25)16(15(20)13(22)4)21-9-7-19(5,6)8-10-21/h11-12,17,23H,7-10H2,1-6H3,(H,24,25)/t12?,17-/m0/s1.
What are the key properties of (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-1-propan-2-yl-2H-pyridin-3-yl]-2-hydroxyacetic acid?
(2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-1-propan-2-yl-2H-pyridin-3-yl]-2-hydroxyacetic acid has a molecular weight of 415.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-1-propan-2-yl-2H-pyridin-3-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 150241794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).