methyl (2R)-2-(4-bromophenyl)-2-[(2R)-piperidin-2-yl]acetate

C14H18BrNO2 — CID 10614996

IUPACmethyl (2R)-2-(4-bromophenyl)-2-[(2R)-piperidin-2-yl]acetate
SMILESCOC(=O)[C@H](c1ccc(Br)cc1)[C@H]1CCCCN1
InChIInChI=1S/C14H18BrNO2/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10/h5-8,12-13,16H,2-4,9H2,1H3/t12-,13-/m1/s1
InChIKeyNQCQKRSMDNIJTR-CHWSQXEVSA-N
MW312.21 g/mol
LogP2.85
Rot. Bonds3

About methyl (2R)-2-(4-bromophenyl)-2-[(2R)-piperidin-2-yl]acetate

methyl (2R)-2-(4-bromophenyl)-2-[(2R)-piperidin-2-yl]acetate (PubChem CID 10614996) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is methyl (2R)-2-(4-bromophenyl)-2-[(2R)-piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-bromophenyl)-2-[(2R)-piperidin-2-yl]acetate
PubChem CID10614996
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Namemethyl (2R)-2-(4-bromophenyl)-2-[(2R)-piperidin-2-yl]acetate
SMILESCOC(=O)[C@H](c1ccc(Br)cc1)[C@H]1CCCCN1
InChIInChI=1S/C14H18BrNO2/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10/h5-8,12-13,16H,2-4,9H2,1H3/t12-,13-/m1/s1
InChIKeyNQCQKRSMDNIJTR-CHWSQXEVSA-N
XLogP2.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Ethylphenidate
CID 3080846
2-Piperidineacetic acid, alpha-phenyl-
CID 86863
4-Fluoromethylphenidate
CID 52944002
N-Methyltropan-3-yl 2-(4-bromophenyl)propionate
CID 133002
L-Threo-methylphenidate
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L-threo-Methylphenidate hydrochloride
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3-(4-Bromo-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 21339692
Methyl (R)-phenyl((S)-piperidin-2-yl)acetate
CID 3040629

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4-bromophenyl)-2-[(2R)-piperidin-2-yl]acetate?
The IUPAC name of methyl (2R)-2-(4-bromophenyl)-2-[(2R)-piperidin-2-yl]acetate (CID 10614996) is methyl (2R)-2-(4-bromophenyl)-2-[(2R)-piperidin-2-yl]acetate.
What is the SMILES notation for methyl (2R)-2-(4-bromophenyl)-2-[(2R)-piperidin-2-yl]acetate?
The canonical SMILES for methyl (2R)-2-(4-bromophenyl)-2-[(2R)-piperidin-2-yl]acetate is COC(=O)[C@H](c1ccc(Br)cc1)[C@H]1CCCCN1.
What is the InChIKey of methyl (2R)-2-(4-bromophenyl)-2-[(2R)-piperidin-2-yl]acetate?
The InChIKey is NQCQKRSMDNIJTR-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10/h5-8,12-13,16H,2-4,9H2,1H3/t12-,13-/m1/s1.
What are the key properties of methyl (2R)-2-(4-bromophenyl)-2-[(2R)-piperidin-2-yl]acetate?
methyl (2R)-2-(4-bromophenyl)-2-[(2R)-piperidin-2-yl]acetate has a molecular weight of 312.21 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-bromophenyl)-2-[(2R)-piperidin-2-yl]acetate is sourced from PubChem (CID 10614996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).