(1S)-2-[(4S,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4,5-diphenyl-1,3-oxazol-2-yl)ethanamine

C23H25BrN2O3 — CID 11167008

IUPAC(1S)-2-[(4S,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4,5-diphenyl-1,3-oxazol-2-yl)ethanamine
SMILESCC1(C)O[C@@H](CBr)[C@H](C[C@H](N)c2nc(-c3ccccc3)c(-c3ccccc3)o2)O1
InChIInChI=1S/C23H25BrN2O3/c1-23(2)28-18(19(14-24)29-23)13-17(25)22-26-20(15-9-5-3-6-10-15)21(27-22)16-11-7-4-8-12-16/h3-12,17-19H,13-14,25H2,1-2H3/t17-,18-,19-/m0/s1
InChIKeyDGWQJEVPNVAEKH-FHWLQOOXSA-N
MW457.37 g/mol
LogP5.31
Rot. Bonds6

About (1S)-2-[(4S,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4,5-diphenyl-1,3-oxazol-2-yl)ethanamine

(1S)-2-[(4S,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4,5-diphenyl-1,3-oxazol-2-yl)ethanamine (PubChem CID 11167008) has the molecular formula C23H25BrN2O3 and a molecular weight of 457.37 g/mol. Its IUPAC name is (1S)-2-[(4S,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4,5-diphenyl-1,3-oxazol-2-yl)ethanamine.

Molecular Properties

Compound Name(1S)-2-[(4S,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4,5-diphenyl-1,3-oxazol-2-yl)ethanamine
PubChem CID11167008
Molecular FormulaC23H25BrN2O3
Molecular Weight457.37 g/mol
Exact Mass456.10
IUPAC Name(1S)-2-[(4S,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4,5-diphenyl-1,3-oxazol-2-yl)ethanamine
SMILESCC1(C)O[C@@H](CBr)[C@H](C[C@H](N)c2nc(-c3ccccc3)c(-c3ccccc3)o2)O1
InChIInChI=1S/C23H25BrN2O3/c1-23(2)28-18(19(14-24)29-23)13-17(25)22-26-20(15-9-5-3-6-10-15)21(27-22)16-11-7-4-8-12-16/h3-12,17-19H,13-14,25H2,1-2H3/t17-,18-,19-/m0/s1
InChIKeyDGWQJEVPNVAEKH-FHWLQOOXSA-N
XLogP5.31
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(4S,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4,5-diphenyl-1,3-oxazol-2-yl)ethanamine?
The IUPAC name of (1S)-2-[(4S,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4,5-diphenyl-1,3-oxazol-2-yl)ethanamine (CID 11167008) is (1S)-2-[(4S,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4,5-diphenyl-1,3-oxazol-2-yl)ethanamine.
What is the SMILES notation for (1S)-2-[(4S,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4,5-diphenyl-1,3-oxazol-2-yl)ethanamine?
The canonical SMILES for (1S)-2-[(4S,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4,5-diphenyl-1,3-oxazol-2-yl)ethanamine is CC1(C)O[C@@H](CBr)[C@H](C[C@H](N)c2nc(-c3ccccc3)c(-c3ccccc3)o2)O1.
What is the InChIKey of (1S)-2-[(4S,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4,5-diphenyl-1,3-oxazol-2-yl)ethanamine?
The InChIKey is DGWQJEVPNVAEKH-FHWLQOOXSA-N. The full InChI is InChI=1S/C23H25BrN2O3/c1-23(2)28-18(19(14-24)29-23)13-17(25)22-26-20(15-9-5-3-6-10-15)21(27-22)16-11-7-4-8-12-16/h3-12,17-19H,13-14,25H2,1-2H3/t17-,18-,19-/m0/s1.
What are the key properties of (1S)-2-[(4S,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4,5-diphenyl-1,3-oxazol-2-yl)ethanamine?
(1S)-2-[(4S,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4,5-diphenyl-1,3-oxazol-2-yl)ethanamine has a molecular weight of 457.37 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(4S,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4,5-diphenyl-1,3-oxazol-2-yl)ethanamine is sourced from PubChem (CID 11167008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).