(2S,3R)-2,3-dibromo-N-tert-butyl-3-(4-cyanophenyl)propanamide

C14H16Br2N2O — CID 7039397

IUPAC(2S,3R)-2,3-dibromo-N-tert-butyl-3-(4-cyanophenyl)propanamide
SMILESCC(C)(C)NC(=O)[C@H](Br)[C@H](Br)c1ccc(C#N)cc1
InChIInChI=1S/C14H16Br2N2O/c1-14(2,3)18-13(19)12(16)11(15)10-6-4-9(8-17)5-7-10/h4-7,11-12H,1-3H3,(H,18,19)/t11-,12-/m1/s1
InChIKeyDMJZOKRFIGZXSJ-VXGBXAGGSA-N
MW388.10 g/mol
LogP3.67
Rot. Bonds3

About (2S,3R)-2,3-dibromo-N-tert-butyl-3-(4-cyanophenyl)propanamide

(2S,3R)-2,3-dibromo-N-tert-butyl-3-(4-cyanophenyl)propanamide (PubChem CID 7039397) has the molecular formula C14H16Br2N2O and a molecular weight of 388.10 g/mol. Its IUPAC name is (2S,3R)-2,3-dibromo-N-tert-butyl-3-(4-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2S,3R)-2,3-dibromo-N-tert-butyl-3-(4-cyanophenyl)propanamide
PubChem CID7039397
Molecular FormulaC14H16Br2N2O
Molecular Weight388.10 g/mol
Exact Mass385.96
IUPAC Name(2S,3R)-2,3-dibromo-N-tert-butyl-3-(4-cyanophenyl)propanamide
SMILESCC(C)(C)NC(=O)[C@H](Br)[C@H](Br)c1ccc(C#N)cc1
InChIInChI=1S/C14H16Br2N2O/c1-14(2,3)18-13(19)12(16)11(15)10-6-4-9(8-17)5-7-10/h4-7,11-12H,1-3H3,(H,18,19)/t11-,12-/m1/s1
InChIKeyDMJZOKRFIGZXSJ-VXGBXAGGSA-N
XLogP3.67
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.10
LogP ≤ 53.67
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

4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile
CID 124565560
[2-(tert-butylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl] 4-cyanobenzoate
CID 176691381
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855456
N'-tert-butyl-N-(4-cyanophenyl)oxamide
CID 108506832
methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate
CID 171245582
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
N-[1-(4-cyanophenyl)ethyl]-3,3-dimethylbutanamide
CID 47161785
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
4-(1,2-dibromo-2-phenylethyl)benzonitrile
CID 13431601
methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate
CID 43723691
2-bromo-N-[1-(4-cyanophenyl)ethyl]acetamide
CID 63680255

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dibromo-N-tert-butyl-3-(4-cyanophenyl)propanamide?
The IUPAC name of (2S,3R)-2,3-dibromo-N-tert-butyl-3-(4-cyanophenyl)propanamide (CID 7039397) is (2S,3R)-2,3-dibromo-N-tert-butyl-3-(4-cyanophenyl)propanamide.
What is the SMILES notation for (2S,3R)-2,3-dibromo-N-tert-butyl-3-(4-cyanophenyl)propanamide?
The canonical SMILES for (2S,3R)-2,3-dibromo-N-tert-butyl-3-(4-cyanophenyl)propanamide is CC(C)(C)NC(=O)[C@H](Br)[C@H](Br)c1ccc(C#N)cc1.
What is the InChIKey of (2S,3R)-2,3-dibromo-N-tert-butyl-3-(4-cyanophenyl)propanamide?
The InChIKey is DMJZOKRFIGZXSJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H16Br2N2O/c1-14(2,3)18-13(19)12(16)11(15)10-6-4-9(8-17)5-7-10/h4-7,11-12H,1-3H3,(H,18,19)/t11-,12-/m1/s1.
What are the key properties of (2S,3R)-2,3-dibromo-N-tert-butyl-3-(4-cyanophenyl)propanamide?
(2S,3R)-2,3-dibromo-N-tert-butyl-3-(4-cyanophenyl)propanamide has a molecular weight of 388.10 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dibromo-N-tert-butyl-3-(4-cyanophenyl)propanamide is sourced from PubChem (CID 7039397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).