(3S,5R)-4-[[4-(bromomethyl)cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid

C15H27BrN2O2 — CID 170335086

IUPAC(3S,5R)-4-[[4-(bromomethyl)cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)C[C@H](C)N1CC1CCC(CBr)CC1
InChIInChI=1S/C15H27BrN2O2/c1-11-8-17(15(19)20)9-12(2)18(11)10-14-5-3-13(7-16)4-6-14/h11-14H,3-10H2,1-2H3,(H,19,20)/t11-,12+,13?,14?
InChIKeyDXIRJMLKCGOIAB-VTXSZYRJSA-N
MW347.30 g/mol
LogP3.26
Rot. Bonds3

About (3S,5R)-4-[[4-(bromomethyl)cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid

(3S,5R)-4-[[4-(bromomethyl)cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 170335086) has the molecular formula C15H27BrN2O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is (3S,5R)-4-[[4-(bromomethyl)cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-4-[[4-(bromomethyl)cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid
PubChem CID170335086
Molecular FormulaC15H27BrN2O2
Molecular Weight347.30 g/mol
Exact Mass346.13
IUPAC Name(3S,5R)-4-[[4-(bromomethyl)cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)C[C@H](C)N1CC1CCC(CBr)CC1
InChIInChI=1S/C15H27BrN2O2/c1-11-8-17(15(19)20)9-12(2)18(11)10-14-5-3-13(7-16)4-6-14/h11-14H,3-10H2,1-2H3,(H,19,20)/t11-,12+,13?,14?
InChIKeyDXIRJMLKCGOIAB-VTXSZYRJSA-N
XLogP3.26
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170434369
(3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid
CID 68968098
3-(bromomethyl)piperidine-1-carboxylic acid
CID 57165302
(2S,4R)-4-(bromomethyl)-2-methylpiperidine-1-carboxylic acid
CID 174173440
6-methyl-1-[(4-methylcyclohexyl)methyl]piperidine-3-carboxylic acid
CID 122084180
(3S,5R)-2-tert-butyl-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid
CID 169224700
(3S,4S)-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxylic acid
CID 164643865
3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid
CID 90345091
(1S,5R)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170429882
(2S,6S)-2,6-dimethylmorpholine-4-carboxylic acid
CID 137442866
(3S)-3,5-dimethylpiperazine-1-carboxylic acid
CID 175425054
2,6-dimethylmorpholine-4-carboxylic acid
CID 22047773

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-4-[[4-(bromomethyl)cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (3S,5R)-4-[[4-(bromomethyl)cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid (CID 170335086) is (3S,5R)-4-[[4-(bromomethyl)cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S,5R)-4-[[4-(bromomethyl)cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S,5R)-4-[[4-(bromomethyl)cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)C[C@H](C)N1CC1CCC(CBr)CC1.
What is the InChIKey of (3S,5R)-4-[[4-(bromomethyl)cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is DXIRJMLKCGOIAB-VTXSZYRJSA-N. The full InChI is InChI=1S/C15H27BrN2O2/c1-11-8-17(15(19)20)9-12(2)18(11)10-14-5-3-13(7-16)4-6-14/h11-14H,3-10H2,1-2H3,(H,19,20)/t11-,12+,13?,14?.
What are the key properties of (3S,5R)-4-[[4-(bromomethyl)cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid?
(3S,5R)-4-[[4-(bromomethyl)cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 347.30 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-[[4-(bromomethyl)cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 170335086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).