(3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine;oxalic acid

C16H21BrClNO4 — CID 54608918

IUPAC(3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine;oxalic acid
SMILESC[C@@H](Cl)[C@H]1CCCN(Cc2ccc(Br)cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C14H19BrClN.C2H2O4/c1-11(16)13-3-2-8-17(10-13)9-12-4-6-14(15)7-5-12;3-1(4)2(5)6/h4-7,11,13H,2-3,8-10H2,1H3;(H,3,4)(H,5,6)/t11-,13+;/m1./s1
InChIKeyYRKCBEFGIFMLRY-YLAFAASESA-N
MW406.70 g/mol
LogP3.44
Rot. Bonds3

About (3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine;oxalic acid

(3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine;oxalic acid (PubChem CID 54608918) has the molecular formula C16H21BrClNO4 and a molecular weight of 406.70 g/mol. Its IUPAC name is (3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine;oxalic acid.

Molecular Properties

Compound Name(3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine;oxalic acid
PubChem CID54608918
Molecular FormulaC16H21BrClNO4
Molecular Weight406.70 g/mol
Exact Mass405.03
IUPAC Name(3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine;oxalic acid
SMILESC[C@@H](Cl)[C@H]1CCCN(Cc2ccc(Br)cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C14H19BrClN.C2H2O4/c1-11(16)13-3-2-8-17(10-13)9-12-4-6-14(15)7-5-12;3-1(4)2(5)6/h4-7,11,13H,2-3,8-10H2,1H3;(H,3,4)(H,5,6)/t11-,13+;/m1./s1
InChIKeyYRKCBEFGIFMLRY-YLAFAASESA-N
XLogP3.44
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.70
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine
CID 6712574
N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]propanamide
CID 75927878
methyl 2-amino-2-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]acetate
CID 83982541
2-(methylamino)-2-[1-[(4-methylphenyl)methyl]piperidin-3-yl]acetic acid
CID 83982729
2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-(methylamino)acetic acid
CID 83982815
3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid
CID 81046962
(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 40647229
N-[1-(1-benzylpiperidin-3-yl)ethyl]acetamide
CID 21041194
1-[(4-bromophenyl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 43924509
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730681
2-(1-benzylpiperidin-3-yl)-2-fluoroacetic acid
CID 81358703
1-[1-[(4-bromophenyl)methyl]piperidin-4-yl]ethanol
CID 103657050

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine;oxalic acid?
The IUPAC name of (3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine;oxalic acid (CID 54608918) is (3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine;oxalic acid.
What is the SMILES notation for (3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine;oxalic acid?
The canonical SMILES for (3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine;oxalic acid is C[C@@H](Cl)[C@H]1CCCN(Cc2ccc(Br)cc2)C1.O=C(O)C(=O)O.
What is the InChIKey of (3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine;oxalic acid?
The InChIKey is YRKCBEFGIFMLRY-YLAFAASESA-N. The full InChI is InChI=1S/C14H19BrClN.C2H2O4/c1-11(16)13-3-2-8-17(10-13)9-12-4-6-14(15)7-5-12;3-1(4)2(5)6/h4-7,11,13H,2-3,8-10H2,1H3;(H,3,4)(H,5,6)/t11-,13+;/m1./s1.
What are the key properties of (3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine;oxalic acid?
(3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine;oxalic acid has a molecular weight of 406.70 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine;oxalic acid is sourced from PubChem (CID 54608918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).